X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.5 293 0.2 M Ammonium acetate, 0.1 M Tris pH 7.5, 45% v/v (+/-)-2-Methyl-2,4-pentanediol
Unit Cell:
a: 75.217 Å b: 90.058 Å c: 131.719 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 2 21 21
Crystal Properties:
Matthew's Coefficient: 2.50 Solvent Content: 50.72
Refinement Statistics
Diffraction ID Structure Solution Method Cross Validation Method Resolution Limit (High) Resolution Limit (Low) Number of Reflections (Observed) Number of Reflections (R-free) Percent Reflections (Observed) R-Work R-Free Mean Isotropic
X-RAY DIFFRACTION MOLECULAR REPLACEMENT FREE R-VALUE 1.63 45.03 111362 1999 99.58 0.1999 0.2333 33.16
Data Collection
Overall
Resolution Limit (High) Resolution Limit (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
1.63 45.03 99.6 ? ? 4.8 4.1 ? 111362 ? ? 26.12
Highest Resolution Shell
# Resolution Limits (Low) Resolution Limits (High) Percent Possible (All) Percent Possible (Observed) R-Sym I (Observed) Mean I Over Sigma (Observed) Redundancy Number Unique Reflections (All)
1 1.63 1.70 ? ? ? 1.4 ? ?
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 100 K ?
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON SPRING-8 BEAMLINE BL45XU 1.000 SPring-8 BL45XU
Software
Software Name Purpose Version
PHENIX refinement 1.20.1_4487
XDS data reduction .
XDS data scaling .
PHASER phasing .
Coot model building 0.9.8.92
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