X-RAY DIFFRACTION Experimental Data & Validation


X-ray Experimental Help

Crystallization

Crystalization Experiments
pH 5.7
Details pH 5.7

Crystal Data

Unit Cell
Length (Å) Angle (°)
a = 171.44 α = 90
b = 171.44 β = 90
c = 101.98 γ = 120
Symmetry
Space Group H 3

Diffraction

Diffraction Experiment
ID # Data Collection Temperature
1 100
Diffraction Detector
Detector Diffraction Type Details Collection Date
CCD BRANDEIS ALUMINUM ELECTROLESS NICKEL-PLATED RHODIUM-COATED CYLINDRICAL 1:1 FOCUSING MIRROR 1997-11
Diffraction Radiation
Monochromator Protocol
SINGLE FLAT CRYSTAL MONOCHROMATOR --
Diffraction Detector Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON NSLS BEAMLINE X12C -- NSLS X12C

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
2.9 100 99.7 0.037 0.037 -- 3.9 -- 24757 -- 0.0 97.8
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 3.0 99.8 0.431 0.431 5.9 3.6 --

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
SIR + NCS AVERAGING 2.9 15.0 -- 2.0 -- 22008 2202 89.6 -- 0.216 0.216 0.251 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 3.03 -- 190 1775 0.3503 0.3496 -- 64.78
Temperature Factor Modeling
Temperature Factor Value
Isotropic Thermal Model RESTRAINED
Mean Isotropic B 59.2
Anisotropic B[1][1] 22.551
Anisotropic B[1][2] 11.199
Anisotropic B[1][3] 0.0
Anisotropic B[2][2] 22.551
Anisotropic B[2][3] 0.0
Anisotropic B[3][3] 23.02
RMS Deviations
Key Refinement Restraint Deviation
x_dihedral_angle_d 32.03
x_bond_d 0.012
x_mcbond_it 2.36
x_angle_deg 1.505
x_scbond_it 3.71
x_mcangle_it 3.944
x_scangle_it 5.995
x_improper_angle_d 0.713
Number of Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms Numbers
Protein Atoms 7144
Nucleic Acid Atoms 0
Heterogen Atoms 0
Solvent Atoms 0

Software

Software
Software Name Purpose
X-PLOR model building version: 3.85
X-PLOR refinement version: 3.85
DENZO data reduction
SCALEPACK data scaling
X-PLOR phasing version: 3.85