4ZX4
X-ray crystal structure of PfA-M1 in complex with hydroxamic acid-based inhibitor 10o
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site | Australian Synchrotron |
Beamline | MX1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-08-14 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 75.150, 109.190, 118.830 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.040 - 1.900 |
R-factor | 0.1597 |
Rwork | 0.158 |
R-free | 0.19720 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ebg |
RMSD bond length | 0.013 |
RMSD bond angle | 1.280 |
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] | 34.040 | 34.040 | 1.940 |
High resolution limit [Å] | 1.900 | 9.500 | 1.900 |
Rmerge | 0.170 | 0.103 | 1.270 |
Rpim | 0.064 | 0.043 | 0.485 |
Total number of observations | 603243 | 4553 | 34006 |
Number of reflections | 77709 | ||
<I/σ(I)> | 9.4 | 21.3 | 1.8 |
Completeness [%] | 100.0 | 98 | 100 |
Redundancy | 7.8 | 6.5 | 7.5 |
CC(1/2) | 0.994 | 0.986 | 0.598 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 22% (v/v) PEG 8000, 10% (v/v) glycerol, 0.1 M Tris pH 8.5, 0.2 M MgCl2 |