X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.5 293 0.2 M Ammonium acetate, 0.1 M HEPES pH 7.5, 45% v/v (+/-)-2-Methyl-2,4-pentanediol
Unit Cell:
a: 78.870 Å b: 89.310 Å c: 126.290 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 2 21 21
Crystal Properties:
Matthew's Coefficient: 2.49 Solvent Content: 50.52
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 1.65 43.16 104855 1998 97.32 0.1994 0.2156 34.00
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
1.65 43.16 99.3 ? ? 4.8 8.1 ? 107387 ? ? 25.18
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 1.65 1.71 ? ? ? ? ? ?
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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