5ZJ2
Crystal structure of NDM-1 in complex with D-captopril
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-06-27 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97920 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.698, 59.892, 42.138 |
Unit cell angles | 90.00, 97.78, 90.00 |
Refinement procedure
Resolution | 27.950 - 1.100 |
R-factor | 0.1368 |
Rwork | 0.136 |
R-free | 0.16160 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3Q6X |
RMSD bond length | 0.008 |
RMSD bond angle | 1.516 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.140 |
High resolution limit [Å] | 1.100 | 2.370 | 1.100 |
Rmerge | 0.080 | 0.057 | 0.671 |
Rmeas | 0.091 | 0.066 | 0.761 |
Rpim | 0.042 | 0.032 | 0.354 |
Total number of observations | 395792 | ||
Number of reflections | 82705 | 8256 | 8221 |
<I/σ(I)> | 10 | ||
Completeness [%] | 99.7 | 97.7 | 100 |
Redundancy | 4.8 | 4.7 | 4.6 |
CC(1/2) | 0.990 | 0.765 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 295 | 0.1M Bis-Tris pH5.5, 15% PEG3350, 20mM L-proline |