X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 295 Protein solution (16.5 mg/ml): 40 mM Tris-HCl (pH 7.4), 2 mM MgCl2 Well solution: 1 M tri-Na citrate, 0.1 M Na cacodylate Drop: 200 nl (protein) + 200 nl (well solution) Cryo: 250 nl of 40% glycerol were added to the drop.
Unit Cell:
a: 79.85 Å b: 79.85 Å c: 70.36 Å α: 90° β: 90° γ: 90°
Symmetry:
Space Group: P 42 21 2
Crystal Properties:
Matthew's Coefficient: 2.58 Solvent Content: 52.30
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 1.900 19.60 18155 886 98.199 ? 0.2133 37.402
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
1.90 19.60 98.8 0.110 ? 11.9 6.4 ? 18155 ? ? ?
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 8.91 19.60 86.9 ? ? 33.4 5.7 ?
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 ID23-1 0.88560 ESRF ID23-1
Software
Software Name Purpose Version
XSCALE data scaling VERSION Jun 30, 2024 BUILT=20240723
Aimless data scaling Version 0.8.2; no scaling, only merge
PHASER phasing 2.83
REFMAC refinement 5.8.0430 (refmacat 0.4.100)
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