8V2T
Phosphoheptose isomerase GMHA from Burkholderia pseudomallei bound to inhibitor Mut148591
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X25 |
Synchrotron site | NSLS |
Beamline | X25 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-06-11 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.10000 |
Spacegroup name | P 42 21 2 |
Unit cell lengths | 60.906, 60.906, 92.728 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.060 - 1.402 |
R-factor | 0.1569 |
Rwork | 0.157 |
R-free | 0.16310 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2x3y |
RMSD bond length | 0.008 |
RMSD bond angle | 0.964 |
Data reduction software | XDS (Jan 10, 2022 (BUILT 20220220)) |
Data scaling software | pointless (1.12.12) |
Phasing software | PHASER (1.19.2_4158) |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.060 | 1.452 |
High resolution limit [Å] | 1.402 | 1.402 |
Rmerge | 0.065 | 0.438 |
Rmeas | 0.068 | 0.461 |
Rpim | 0.019 | 0.140 |
Number of reflections | 34849 | 3323 |
<I/σ(I)> | 21.23 | 3.22 |
Completeness [%] | 99.6 | 96.54 |
Redundancy | 12 | 10 |
CC(1/2) | 0.999 | 0.946 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 293 | 1 uL protein solution (10 mg/mL GmhA, 500 mM sodium chloride, 10 mM HEPES, pH 7.0) + crystallization solution (10% w/v PEG4000, 0.1 M sodium acetate, pH 4.6) suspended over 1.5 M ammonium sulfate. Once crystals were grown, 0.2 uL ligand solution (50 mM Mut148591, 50 mM HEPES, pH 7.5) was added to the drops and allowed to soak for 90 minutes. |