X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1BZ0HBA STRUCTURE, PDB FILE 1BZ0.

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
172.3 M AMMONIUM SULFATE 0.3 M AMMONIUM PHOSPHATE PH 6.5 10 MM FERROUS CITRATE, pH 7.0
Crystal Properties
Matthews coefficientSolvent content
2.1944

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 63.3α = 90
b = 83.6β = 99.4
c = 53.8γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray295AREA DETECTORSDMS1992-09-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU200

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
11.592588.70.04770.0547716.6764636
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.591.7273.40.15320.15323.74.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONOTHERTHROUGHOUTHBA STRUCTURE, PDB FILE 1BZ0.1.59826401057534577788.70.1630.214OTHER REFLECTIONS COMMON WITH THE TEST SET FOR PDB FILE 1BZ0 WERE SELECTED FOR THE TEST SET20.42
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor32.3
p_staggered_tor19.9
p_scangle_it12.307
p_scbond_it8.607
p_mcangle_it3.891
p_planar_tor3.3
p_mcbond_it2.757
p_singtor_nbd0.172
p_multtor_nbd0.162
p_chiral_restr0.156
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor32.3
p_staggered_tor19.9
p_scangle_it12.307
p_scbond_it8.607
p_mcangle_it3.891
p_planar_tor3.3
p_mcbond_it2.757
p_singtor_nbd0.172
p_multtor_nbd0.162
p_chiral_restr0.156
p_xyhbond_nbd0.15
p_planar_d0.054
p_angle_d0.034
p_bond_d0.015
p_plane_restr0.015
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4386
Nucleic Acid Atoms
Solvent Atoms198
Heterogen Atoms172

Software

Software
Software NamePurpose
X-PLORmodel building
PROLSQrefinement
SDMSdata reduction
SDMSdata scaling
X-PLORphasing