6EE4
X-ray crystal structure of Pf-M1 in complex with inhibitor (6m) 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 | 2014-07-15 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95370 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 75.110, 108.860, 118.080 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.291 - 1.580 |
| R-factor | 0.1594 |
| Rwork | 0.158 |
| R-free | 0.18870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.810 |
| 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] | 46.420 | 46.420 | 1.600 |
| High resolution limit [Å] | 1.580 | 8.640 | 1.580 |
| Rmerge | 0.157 | 0.063 | 1.445 |
| Rmeas | 0.169 | 0.068 | 1.568 |
| Rpim | 0.063 | 0.027 | 0.601 |
| Total number of observations | 964069 | ||
| Number of reflections | 133245 | 927 | 6396 |
| <I/σ(I)> | 9.3 | ||
| Completeness [%] | 99.9 | 98.4 | 98.2 |
| Redundancy | 7.2 | 6 | 6.5 |
| CC(1/2) | 0.996 | 0.995 | 0.470 |
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 |
