1RCW

Crystal structure of CT610 from Chlamydia trachomatis


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.529810% (v/v) PEG 6K, 20mM cacodylate, pH 6.50, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.243.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 77.553α = 90
b = 192.966β = 90
c = 93.74γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42001-06-20MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X12B0.998, 0.9791, 0.925, 0.9794NSLSX12B

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
12.529.8896.80.06111.24.124069
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.52.5694.20.4012.34.2

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUT2.529.8822843122696.80.1950.1910.258RANDOM31.53
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
-1.71.93-0.23
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.539
r_dihedral_angle_4_deg20.756
r_dihedral_angle_3_deg19.231
r_scangle_it9.173
r_scbond_it6.175
r_dihedral_angle_1_deg5.427
r_mcangle_it3.483
r_mcbond_it1.803
r_angle_refined_deg1.563
r_angle_other_deg0.928
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.539
r_dihedral_angle_4_deg20.756
r_dihedral_angle_3_deg19.231
r_scangle_it9.173
r_scbond_it6.175
r_dihedral_angle_1_deg5.427
r_mcangle_it3.483
r_mcbond_it1.803
r_angle_refined_deg1.563
r_angle_other_deg0.928
r_symmetry_hbond_refined0.414
r_symmetry_vdw_refined0.383
r_mcbond_other0.359
r_xyhbond_nbd_refined0.356
r_symmetry_vdw_other0.313
r_nbd_refined0.26
r_nbd_other0.188
r_xyhbond_nbd_other0.185
r_chiral_restr0.094
r_nbtor_other0.092
r_metal_ion_refined0.089
r_bond_refined_d0.017
r_gen_planes_refined0.006
r_bond_other_d0.002
r_gen_planes_other0.002
r_nbtor_refined
r_metal_ion_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5186
Nucleic Acid Atoms
Solvent Atoms169
Heterogen Atoms6

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
SOLVEphasing
REFMACrefinement