5NGG
Crystal structure of the subclass B3 metallo-beta-lactamase BJP-1 in complex with acetate anion
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-07-05 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.8726 |
Spacegroup name | P 1 |
Unit cell lengths | 42.310, 44.640, 75.910 |
Unit cell angles | 78.88, 89.41, 61.99 |
Refinement procedure
Resolution | 34.680 - 1.180 |
R-factor | 0.122 |
Rwork | 0.121 |
R-free | 0.14601 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3lvz |
RMSD bond length | 0.009 |
RMSD bond angle | 1.458 |
Data reduction software | iMOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 34.680 | 1.240 |
High resolution limit [Å] | 1.180 | 1.180 |
Rmerge | 0.060 | 0.387 |
Number of reflections | 148959 | 21301 |
<I/σ(I)> | 9.8 | 3 |
Completeness [%] | 94.5 | 92.2 |
Redundancy | 4 | 4 |
CC(1/2) | 0.997 | 0.806 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 295 | BJP-1 (10 mg mL-1 in 0.1 M Tris-HCl pH 8.5 and 5 mM zinc(II) chloride) mixed with precipitant (0.2 M lithium sulfate, 30-35 % PEG4000, 0.5 M sodium acetate pH 8.5) |