X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1CW3 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.4293ACES, PEG 6000, Guanidine HCl, MgCl2, DTT., pH 6.4, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
1.8834.21

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 141.211α = 90
b = 152.487β = 90
c = 177.2γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDCUSTOM-MADE2001-12-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-ID0.979APS19-ID

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
11.425095.80.0620.74.771354968358010.9
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.421.47740.4391.852512

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1CW31.42506763476485493423495.890.14660.14660.14530.1712RANDOM12.891
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]
0.4-0.09-0.31
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.108
r_scangle_it5.129
r_scbond_it3.237
r_mcangle_it2.092
r_angle_refined_deg1.501
r_mcbond_it1.314
r_symmetry_vdw_refined0.227
r_nbd_refined0.198
r_symmetry_hbond_refined0.184
r_xyhbond_nbd_refined0.128
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.108
r_scangle_it5.129
r_scbond_it3.237
r_mcangle_it2.092
r_angle_refined_deg1.501
r_mcbond_it1.314
r_symmetry_vdw_refined0.227
r_nbd_refined0.198
r_symmetry_hbond_refined0.184
r_xyhbond_nbd_refined0.128
r_chiral_restr0.097
r_metal_ion_refined0.052
r_bond_refined_d0.014
r_gen_planes_refined0.008
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms30568
Nucleic Acid Atoms
Solvent Atoms5025
Heterogen Atoms568

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
CNSphasing