X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.5 281 30M Magnesium chloride hexahydrate; 30M Calcium chloride dihydrate, 100mM Imidazole; 100mM MES monohydrate (acid), 12.5% v/v MPD; 12.5% PEG 1000; 12.5% w/v PEG 3350 (pH 6.5)
Unit Cell:
a: 57.688 Å b: 52.091 Å c: 72.711 Å α: 90.000° β: 91.593° γ: 90.000°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 1.96 Solvent Content: 37.31
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 2.13 57.67 23026 2013 94.39 0.2188 0.2635 22.88
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
2.13 57.67 96.6 0.211 ? 2.4 2.8 ? 23573 ? ? 15.02
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 2.130 2.167 96.8 ? ? 1.2 2.9 ?
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 NSLS-II BEAMLINE 17-ID-2 0.979338 NSLS-II 17-ID-2
Software
Software Name Purpose Version
PHENIX refinement 1.21.2_5419
XDS data reduction Jan 10, 2022 (BUILT 20220820)
Aimless data scaling 0.7.7
PHASER phasing 1.21.2_5419
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