4ZYQ
X-ray crystal structure of PfA-M17 in complex with hydroxamic acid-based inhibitor 10s
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 | 2014-08-26 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 174.436, 176.565, 230.997 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.559 - 2.600 |
R-factor | 0.1944 |
Rwork | 0.192 |
R-free | 0.24410 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3kqz |
RMSD bond length | 0.003 |
RMSD bond angle | 0.753 |
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 | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.560 | 48.560 | 2.640 |
High resolution limit [Å] | 2.600 | 14.240 | 2.600 |
Rmerge | 0.252 | 0.043 | 1.341 |
Rpim | 0.123 | 0.023 | 0.660 |
Total number of observations | 820325 | 4994 | 40584 |
Number of reflections | 194315 | ||
<I/σ(I)> | 5.6 | 12.9 | 1.4 |
Completeness [%] | 89.4 | 81.1 | 92 |
Redundancy | 4.2 | 4.2 | 4.1 |
CC(1/2) | 0.982 | 0.996 | 0.682 |
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 |