X-RAY DIFFRACTION Experimental Data & Validation


X-ray Experimental Help

Crystallization

Crystalization Experiments
Method Vapor Diffusion Hanging Drop
pH 4.6
Temperature 298.0
Details PEG 4000, NH4SCN, NaAc, pH 4.6, vapor diffusion, hanging drop, temperature 298K

Crystal Data

Unit Cell
Length (Å) Angle (°)
a = 183.32 α = 90
b = 133.64 β = 102.94
c = 160.18 γ = 90
Symmetry
Space Group C 1 2 1

Diffraction

Diffraction Experiment
ID # Data Collection Temperature
1 100
Diffraction Detector
Detector Diffraction Type Details Collection Date
CCD MARMOSAIC 225 mm CCD -- 2008-03-14
Diffraction Radiation
Monochromator Protocol
-- SINGLE WAVELENGTH
Diffraction Detector Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON ESRF BEAMLINE ID23-2 0.873 ESRF ID23-2

Data Collection

Overall
Resolution (High) Resolution (Low) Percent Possible (Observed) R Merge I (Observed) R Sym I (Observed) Net I Over Average Sigma (I) Redundancy Number Reflections (All) Number Reflections (Observed) Observed Criterion Sigma (F) Observed Criterion Sigma (I) B (Isotropic) From Wilson Plot
2.9 25 -- 0.101 -- -- 3.9 -- 83260 -- -- --
High Resolution Shell
Resolution (High) Resolution (Low) Percent Possible (All) R Merge I (Observed) R-Sym I (Observed) Mean I Over Sigma (Observed) Redundancy Number Unique Reflections (All)
2.9 3.06 -- 0.626 -- 2.05 3.9 --

Refinement

Statistics
Structure Solution Method Refinement High Resolution Refinement Low Resolution Cut-off Sigma (I) Cut-off Sigma (F) Number of Reflections (All) Number of Reflections (Observed) Number of Reflections (R-Free) Percent Reflections (Observed) R-Factor (All) R-Factor (Observed) R-Work R-Free R-Free Selection Details
-- 2.9 10.0 -- -- -- 77236 4063 99.97 -- 0.20046 0.19885 0.2311 RANDOM
High Resolution Shell
Refinement method Shell Resolution (High) Shell Resolution (Low) # of Reflections (Observed) # of Reflections (R-Free) # of Reflections (R-Work) R-Factor (R-Work) R-Factor (R-Free) R-Factor (R-Free Error) Percent Reflections (Observed)
X Ray Diffraction 2.9 2.969 -- 291 5324 0.32 0.355 -- 99.84
Temperature Factor Modeling
Temperature Factor Value
Mean Isotropic B 52.815
Anisotropic B[1][1] -0.3
Anisotropic B[1][2] 0.0
Anisotropic B[1][3] -6.0
Anisotropic B[2][2] 0.43
Anisotropic B[2][3] 0.0
Anisotropic B[3][3] -2.83
RMS Deviations
Key Refinement Restraint Deviation
r_dihedral_angle_4_deg 20.161
r_gen_planes_refined 0.008
r_dihedral_angle_1_deg 7.107
r_scangle_it 4.996
r_mcbond_it 0.851
r_chiral_restr 0.118
r_dihedral_angle_3_deg 19.272
r_scbond_it 2.765
r_mcangle_it 1.7
r_dihedral_angle_2_deg 36.548
r_angle_refined_deg 2.034
r_bond_refined_d 0.022
Number of Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms Numbers
Protein Atoms 12625
Nucleic Acid Atoms 0
Heterogen Atoms 769
Solvent Atoms 111

Software

Software
Software Name Purpose
REFMAC refinement version: 5.4.0073
PDB_EXTRACT data extraction version: 3.006