X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 277 10 mg/mL HDAC6 protein, 2 mM inhibitor, 0.04 M Citric acid, 0.06 M BIS-TRIS propane pH 6.4, 20% w/v Polyethylene glycol 3,350
Unit Cell:
a: 74.887 Å b: 91.654 Å c: 96.511 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 2.06 Solvent Content: 40.16
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 2.10 42.70 73901 3777 98.67 0.2047 0.2330 16.39
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
2.10 42.70 99.8 0.279 ? 4.2 5.1 ? 74093 ? ? 15.30
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 2.10 2.16 99.9 ? ? 1.6 5.2 ?
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 0.979 NSLS-II 17-ID-2
Software
Software Name Purpose Version
PHENIX refinement 1.21.2_5419
XDS data reduction Jan 19, 2025 (BUILT 20250714)
Aimless data scaling 0.7.9
PHASER phasing 2.8.3
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