6N3Z
Crystal structure of an epoxide hydrolase from Trichoderma reesei in complex with inhibitor 4
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | LNLS BEAMLINE W01B-MX2 |
Synchrotron site | LNLS |
Beamline | W01B-MX2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-10-10 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1.48 |
Spacegroup name | P 2 21 21 |
Unit cell lengths | 50.527, 77.635, 86.827 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.062 - 2.238 |
R-factor | 0.2047 |
Rwork | 0.202 |
R-free | 0.26140 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5uro |
RMSD bond length | 0.002 |
RMSD bond angle | 0.631 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.27) |
Phasing software | PHASER (2.6.0) |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.670 | 43.670 | 2.310 |
High resolution limit [Å] | 2.240 | 8.950 | 2.240 |
Rmerge | 0.158 | 0.116 | 0.920 |
Total number of observations | 176333 | ||
Number of reflections | 17077 | 320 | 1522 |
<I/σ(I)> | 11.8 | ||
Completeness [%] | 99.9 | 99 | 99.1 |
Redundancy | 10.3 | 6.5 | 8.7 |
CC(1/2) | 0.997 | 0.992 | 0.795 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 300 | 50 mM 3-morpholinopropane-1-sulfonic acid (MOPS) pH 6.5, 40 mM potassium bromide and 44.6% PEG 4000 |