4C1G
Crystal structure of the metallo-beta-lactamase IMP-1 with D-captopril
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-07-06 |
Detector | DECTRIS PILATUS |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.220, 54.570, 194.590 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 52.543 - 1.714 |
R-factor | 0.1461 |
Rwork | 0.145 |
R-free | 0.17580 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1dd6 |
RMSD bond length | 0.020 |
RMSD bond angle | 1.730 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 64.860 | 1.760 |
High resolution limit [Å] | 1.710 | 1.710 |
Rmerge | 0.090 | 0.630 |
Number of reflections | 58579 | |
<I/σ(I)> | 13.7 | 3.2 |
Completeness [%] | 100.0 | 100 |
Redundancy | 9.5 | 10.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 4.5 | 0.05 M LI2SO4, 0.1 M SODIUM ACETATE, PH 4.5, 23 % W/V PEG 8000, 1MM DTT. |