6EA1
X-ray crystal structure of Pf-M1 in complex with inhibitor (6da) 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 | 75.491, 108.920, 118.150 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 54.460 - 1.815 |
| R-factor | 0.1594 |
| Rwork | 0.157 |
| R-free | 0.20140 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.167 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.5.9) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 54.930 | 54.930 | 1.850 |
| High resolution limit [Å] | 1.810 | 9.770 | 1.810 |
| Rmerge | 0.173 | 0.095 | 1.237 |
| Rmeas | 0.187 | 0.104 | 1.361 |
| Rpim | 0.070 | 0.041 | 0.556 |
| Total number of observations | 612689 | 3785 | 24913 |
| Number of reflections | 88426 | 664 | 4416 |
| <I/σ(I)> | 8.7 | 22 | 1.4 |
| Completeness [%] | 99.8 | 99.1 | 98.3 |
| Redundancy | 6.9 | 5.7 | 5.6 |
| CC(1/2) | 0.994 | 0.991 | 0.497 |
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 |
