X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.5 293.15 2.16 M Sodium malonate dibasic monohydrate, 10% glycerol , soaked with 5% DMSO
Unit Cell:
a: 67.250 Å b: 67.250 Å c: 155.430 Å α: 90.000° β: 90.000° γ: 120.000°
Symmetry:
Space Group: P 31 2 1
Crystal Properties:
Matthew's Coefficient: 2.93 Solvent Content: 58.08
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 2.03 46.61 26933 1268 99.61 0.2122 0.2556 39.44
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
2.03 46.61 99.59 ? ? 7.65 6.5 ? 26954 ? ? 32.72
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 2.03 2.105 ? ? ? ? ? ?
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 BESSY BEAMLINE 14.2 0.9184 BESSY 14.2
Software
Software Name Purpose Version
MxCuBE data collection 2.2
XDS data reduction 3.1.9c
XDS data scaling 3.1.9c
PHENIX phasing 1.20.1_4487
PHENIX refinement 1.20.1_4487
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