X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 293 0.09 M NPS (0.3M Sodium Nitrate, 0.3 Sodium Phosphate dibasic, 0.3M Ammonium Sulfate), 0.1 M of Buffer System2 (Sodium HEPES; MOPS (acid)) pH 7.5, 30 % v/v of Precipitant Mix 1 (40% v/v PEG 500* MME; 20 % w/v PEG 20000)
Unit Cell:
a: 37.550 Å b: 47.242 Å c: 143.043 Å α: 86.86° β: 84.12° γ: 83.17°
Symmetry:
Space Group: P 1
Crystal Properties:
Matthew's Coefficient: 2.3 Solvent Content: 47
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 2.50 71.08 31272 1553 93.28 0.2107 0.2636 ?
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
2.50 71.08 93.9 0.194 ? 3.2 2.7 ? 31472 ? ? ?
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 2.50 2.60 ? 94.5 ? ? 2.7 ?
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 ESRF BEAMLINE MASSIF-3 0.9677 ESRF MASSIF-3
Software
Software Name Purpose Version
PHENIX refinement (1.21.2_5419: ???)
Aimless data scaling 0.7.4
xia2 data reduction .
MOLREP phasing 11.9.02
PDB_EXTRACT data extraction .
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