X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1BZ0HBA STRUCTURE, PDB FILE IN BNL-25483

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.52.3 M AMMONIUM SULFATE 0.3 M AMMONIUM PHOSPHATE PH 6.5 10 MM FERROUS CITRATE
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 DETECTORSDMS1992-09-18MSINGLE 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
11.592583.90.05280.0528146.561802
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)
1.591.7266.60.1960.19622.483.7

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 IN BNL-254831.59826115054150545683.90.170.224OTHER REFLECTIONS COMMON WITH THE TEST SET FOR PDB SUBMISSION BNL-25483 WERE SELECTED FOR THE TEST SET20.89
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_tor32.2
p_staggered_tor19.7
p_scangle_it10.877
p_scbond_it7.589
p_mcangle_it3.796
p_planar_tor2.9
p_mcbond_it2.675
p_singtor_nbd0.17
p_multtor_nbd0.162
p_xyhbond_nbd0.143
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor32.2
p_staggered_tor19.7
p_scangle_it10.877
p_scbond_it7.589
p_mcangle_it3.796
p_planar_tor2.9
p_mcbond_it2.675
p_singtor_nbd0.17
p_multtor_nbd0.162
p_xyhbond_nbd0.143
p_chiral_restr0.14
p_planar_d0.049
p_angle_d0.03
p_bond_d0.013
p_plane_restr0.013
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 Atoms4400
Nucleic Acid Atoms
Solvent Atoms193
Heterogen Atoms172

Software

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