8GPE
Crystal structure of NDM-1 at pH5.5 (Succinate) in complex with hydrolyzed penicillin G
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL18U1 |
Synchrotron site | SSRF |
Beamline | BL18U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-06-28 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97915 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 39.170, 79.160, 134.120 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.930 - 1.400 |
R-factor | 0.131 |
Rwork | 0.130 |
R-free | 0.15980 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4rl2 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.991 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHENIX (1.19.1_4122) |
Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.930 | 1.420 |
High resolution limit [Å] | 1.400 | 1.400 |
Number of reflections | 81080 | 16723 |
<I/σ(I)> | 18.47 | |
Completeness [%] | 97.6 | |
Redundancy | 9.4 | |
CC(1/2) | 0.998 | 0.869 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | 0.1M Succinate pH5.5, 32%PEG3350 |