X-RAY DIFFRACTION Experimental Data & Validation


X-ray Experimental Help

Crystallization

Crystalization Experiments
Method Vapor Diffusion Hanging Drop
pH 9
Temperature 277.0
Details 1.8M ammonium sulphate, 0.1M Tris

Crystal Data

Unit Cell
Length (Å) Angle (°)
a = 47.41 α = 83.98
b = 70.27 β = 86.9
c = 87.05 γ = 81.75
Symmetry
Space Group P 1

Diffraction

Diffraction Experiment
ID # Data Collection Temperature
1 100
Diffraction Detector
Detector Diffraction Type Details Collection Date
CCD ADSC QUANTUM 210r -- 2008-08-19
Diffraction Radiation
Monochromator Protocol
-- SINGLE WAVELENGTH
Diffraction Detector Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON ESRF BEAMLINE ID14-4 1.0 ESRF ID14-4

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
2.4 20 97.1 -- 0.121 -- 3.1 -- 42580 -- -- --
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)
2.4 2.57 -- -- 0.57 -- -- --

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
MOLECULAR REPLACEMENT 2.4 19.94 -- -- -- 39771 2133 96.98 -- 0.2026 0.20012 0.24869 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 2.4 2.462 -- 158 2895 0.299 0.308 -- 96.83
Temperature Factor Modeling
Temperature Factor Value
Mean Isotropic B 54.597
Anisotropic B[1][1] 0.17
Anisotropic B[1][2] 0.06
Anisotropic B[1][3] -0.04
Anisotropic B[2][2] -0.22
Anisotropic B[2][3] 0.28
Anisotropic B[3][3] 0.12
RMS Deviations
Key Refinement Restraint Deviation
r_dihedral_angle_4_deg 19.278
r_gen_planes_other 0.003
r_bond_refined_d 0.01
r_bond_other_d 0.004
r_scbond_other 3.497
r_mcbond_other 3.124
r_dihedral_angle_1_deg 6.398
r_chiral_restr 0.084
r_angle_refined_deg 1.443
r_angle_other_deg 1.11
r_scbond_it 3.498
r_long_range_B_refined 8.68
r_dihedral_angle_2_deg 36.742
r_gen_planes_refined 0.006
r_mcangle_it 5.022
r_mcbond_it 3.124
r_dihedral_angle_3_deg 19.054
r_scangle_other 5.68
r_mcangle_other 5.021
r_long_range_B_other 8.68
Number of Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms Numbers
Protein Atoms 6266
Nucleic Acid Atoms 0
Heterogen Atoms 87
Solvent Atoms 195

Software

Software
Software Name Purpose
REFMAC refinement version: 5.8.0135
MOSFLM data reduction
SCALA data scaling
PHASER phasing