4ZX8
X-ray crystal structure of PfA-M17 in complex with hydroxamic acid-based inhibitor 9b
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-08-02 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 174.393, 177.470, 231.292 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.950 - 2.700 |
R-factor | 0.199 |
Rwork | 0.197 |
R-free | 0.24500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3kqz |
RMSD bond length | 0.003 |
RMSD bond angle | 0.718 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.3.8) |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.950 | 2.750 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmerge | 0.470 | 2.339 |
Number of reflections | 196372 | |
<I/σ(I)> | 4.4 | 1.7 |
Completeness [%] | 100.0 | 99.9 |
Redundancy | 5 | 4.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 40% (v/v) PEG 400, 0.1 M Tris pH 8.5, 0.2 M Li2SO4 |