6EA2
X-ray crystal structure of Pf-M1 in complex with inhibitor (6h) and catalytic zinc ion
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 | 2016-07-13 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95370 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 75.140, 108.930, 118.160 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 32.693 - 1.350 |
| R-factor | 0.1665 |
| Rwork | 0.166 |
| R-free | 0.18580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.820 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.5.9) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 35.800 | 35.800 | 1.370 |
| High resolution limit [Å] | 1.350 | 7.390 | 1.350 |
| Rmerge | 0.110 | 0.032 | 2.068 |
| Rmeas | 0.119 | 0.036 | 2.229 |
| Rpim | 0.044 | 0.014 | 0.825 |
| Total number of observations | 1531956 | 8285 | 75221 |
| Number of reflections | 211860 | 1405 | 10451 |
| <I/σ(I)> | 11.1 | 40.1 | 0.9 |
| Completeness [%] | 99.8 | 97.7 | 99.8 |
| Redundancy | 7.2 | 5.9 | 7.2 |
| CC(1/2) | 0.999 | 0.998 | 0.326 |
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 |
