X-RAY DIFFRACTION Experimental Data & Validation


X-ray Experimental Help

Crystallization

Crystalization Experiments
pH 4.5
Temperature 293.0
Details ammonium sulfate, sodium acetate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K, pH 4.50

Crystal Data

Unit Cell
Length (Å) Angle (°)
a = 41.54 α = 90
b = 62.78 β = 90
c = 85.99 γ = 90
Symmetry
Space Group P 21 21 21

Diffraction

Diffraction Experiment
ID # Data Collection Temperature
1 100
Diffraction Detector
Detector Diffraction Type Details Collection Date
CCD ADSC QUANTUM 4 MIRRORS 2004-02-12
Diffraction Radiation
Monochromator Protocol
DOUBLE CRYSTAL SINGLE WAVELENGTH
Diffraction Detector Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON ALS BEAMLINE 8.3.1 -- ALS 8.3.1

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
1.2 22 97.3 0.053 -- -- 16.4 -- 69072 -- -3.0 --
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)
1.2 1.24 93.9 0.604 -- 1.9 -- --

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
AB INITIO 1.2 20.0 -- 0.0 65174 65174 2189 91.8 0.1318 0.132 0.132 0.158 RANDOM
RMS Deviations
Key Refinement Restraint Deviation
s_angle_d 0.02
s_anti_bump_dis_restr 0.015
s_from_restr_planes 0.03
s_zero_chiral_vol 0.14
s_non_zero_chiral_vol 0.042
s_rigid_bond_adp_cmpnt 0.004
s_similar_adp_cmpnt 0.026
s_approx_iso_adps 0.06
s_bond_d 0.006
s_similar_dist 0.0
Coordinate Error
Parameter Value
Number Disordered Residues 30.0
Occupancy Sum Hydrogen 1892.0
Occupancy Sum Non Hydrogen 2295.37
Number of Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms Numbers
Protein Atoms 2076
Nucleic Acid Atoms 0
Heterogen Atoms 63
Solvent Atoms 322

Software

Software
Software Name Purpose
SHELX model building
SHELXL-97 refinement
DENZO data reduction
SCALEPACK data scaling
SHELX phasing