X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.5 282 20mM 1,6-Hexanediol; 20mM 1-Butanol; 20mM 1,2-Propanediol; 20mM 2-Propanol; 20mM 1,4-Butanediol; 20mM 1,3- Propanediol, 100mM Imidazole/ MES monohydrate (acid), 20% v/v PEG 500* MME; 10% w/v PEG 20000, (pH 6.5)
Unit Cell:
a: 35.086 Å b: 49.338 Å c: 55.661 Å α: 90.000° β: 99.449° γ: 90.000°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 1.72 Solvent Content: 28.44
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 1.20 34.61 37730 1999 63.76 0.1782 0.1956 22.81
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
1.20 34.61 92.1 0.071 ? 10.8 7.0 ? 37748 ? ? 12.68
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 1.20 1.39 51.7 ? ? 1.4 7.3 ?
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-1 0.92019 NSLS-II 17-ID-1
Software
Software Name Purpose Version
PHENIX refinement 1.21.2_5419
XDS data reduction Jun 30, 2024 (BUILT 20241002)
Aimless data scaling 0.7.9
PHASER phasing 1.20.1_4487
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