X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.0 277.15 0.1 M DL-Malic acid pH 7.0, 12% w/v Polyethylene glycol 3350
Unit Cell:
a: 84.328 Å b: 91.021 Å c: 63.396 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 21 21 2
Crystal Properties:
Matthew's Coefficient: 2.35 Solvent Content: 47.61
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 2.59 44.27 14769 682 93.53 0.2217 0.2991 50.13
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
2.59 51.31 100 0.096 ? 32.3 25.1 ? 15728 ? ? 36.59
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 2.60 2.64 ? ? ? ? ? ?
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 SSRF BEAMLINE BL19U1 0.97916 SSRF BL19U1
Software
Software Name Purpose Version
HKL-3000 data reduction .
HKL-3000 data scaling .
PHASER phasing .
REFMAC refinement 7.0.077
PHENIX refinement 1.19
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