6EE6
X-ray crystal structure of Pf-M1 in complex with inhibitor (6o) 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 | 2016-04-16 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 75.550, 108.610, 117.790 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.775 - 1.500 |
| R-factor | 0.1608 |
| Rwork | 0.159 |
| R-free | 0.18760 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.806 |
| 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] | 41.300 | 41.300 | 1.530 |
| High resolution limit [Å] | 1.500 | 8.220 | 1.500 |
| Rmerge | 0.138 | 0.046 | 1.526 |
| Rmeas | 0.149 | 0.051 | 1.653 |
| Rpim | 0.056 | 0.021 | 0.630 |
| Total number of observations | 1085730 | 6192 | 49909 |
| Number of reflections | 155144 | 1066 | 7594 |
| <I/σ(I)> | 8 | 20.5 | 1.1 |
| Completeness [%] | 100.0 | 98.4 | 99.8 |
| Redundancy | 7 | 5.8 | 6.6 |
| CC(1/2) | 0.997 | 0.997 | 0.480 |
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 |
