6EAA
X-ray crystal structure of Pf-M1 in complex with inhibitor (6i) 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 | 2015-02-06 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95370 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 75.399, 108.850, 117.720 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.397 - 1.650 |
| R-factor | 0.1528 |
| Rwork | 0.151 |
| R-free | 0.18330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.368 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.3.11) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.400 | 49.400 | 1.680 |
| High resolution limit [Å] | 1.650 | 9.040 | 1.650 |
| Rmerge | 0.099 | 0.041 | 1.030 |
| Rmeas | 0.108 | 0.046 | 1.148 |
| Rpim | 0.041 | 0.019 | 0.493 |
| Total number of observations | 765424 | 4763 | 26371 |
| Number of reflections | 116053 | 821 | 5446 |
| <I/σ(I)> | 12.2 | 31.5 | 1.5 |
| Completeness [%] | 99.3 | 98.9 | 95.4 |
| Redundancy | 6.6 | 5.8 | 4.8 |
| CC(1/2) | 0.998 | 0.994 | 0.552 |
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 |
