5TZ6
Crystal Structure of CurJ Dehydratase H978F Inactive Mutant In Complex with Compound 21
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-D |
Synchrotron site | APS |
Beamline | 23-ID-D |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-04-26 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.033 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 47.550, 70.584, 176.018 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.905 - 2.400 |
R-factor | 0.2021 |
Rwork | 0.199 |
R-free | 0.24220 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3kg8 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.905 | 2.486 |
High resolution limit [Å] | 2.400 | 2.400 |
Number of reflections | 23985 | |
<I/σ(I)> | 18.08 | 2.07 |
Completeness [%] | 100.0 | 100 |
Redundancy | 12.6 | 12.9 |
CC(1/2) | 0.999 | 0.774 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 18% peg 3350, 5% 1,4 butanediol, 250mm nacl, 100mm bis-tris propane ph 6.5 |