6EED
X-ray crystal structure of Pf-M1 in complex with inhibitor (6p) 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) | 0.9537 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 75.149, 109.230, 117.920 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.801 - 1.500 |
R-factor | 0.1552 |
Rwork | 0.154 |
R-free | 0.17960 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.359 |
Data reduction software | MOSFLM |
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] | 44.180 | 44.180 | 1.530 |
High resolution limit [Å] | 1.500 | 8.220 | 1.500 |
Rmerge | 0.086 | 0.032 | 1.139 |
Rmeas | 0.093 | 0.036 | 1.245 |
Rpim | 0.035 | 0.015 | 0.491 |
Number of reflections | 153713 | 1069 | 7209 |
<I/σ(I)> | 13.9 | ||
Completeness [%] | 99.0 | 98.7 | 95.4 |
Redundancy | 7 | 5.9 | 5.9 |
CC(1/2) | 0.999 | 0.993 | 0.583 |
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 |