X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 9.5 295.15 under anaerobic condition. 25-28% PEG 3350, 0.1 M CHES pH 9.5, 3 mM ammonium iron (II) sulphate hexahydrate. microseeding. the Crystal was soaked with 500 mM ascorbate in mother liquor for 7 hours to overnight.
Unit Cell:
a: 43.267 Å b: 58.547 Å c: 112.550 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 1.98 Solvent Content: 37.78
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 1.42 56.27 54163 2076 98.80 0.1665 0.1859 27.53
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
1.42 58.55 99.0 0.083 ? 14.6 13.6 ? 54268 ? ? 14.82
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 1.42 1.44 ? ? ? 0.7 ? ?
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 DIAMOND BEAMLINE I03 0.94055 Diamond I03
Software
Software Name Purpose Version
PHENIX refinement 1.21.2_5419
xia2 data reduction .
xia2 data scaling .
PHENIX phasing .
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