6RPN
Structure of metallo beta lactamase VIM-2 with cyclic boronate APC308.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2019-03-08 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.54 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 101.081, 79.155, 67.746 |
Unit cell angles | 90.00, 130.03, 90.00 |
Refinement procedure
Resolution | 31.336 - 1.409 |
R-factor | 0.1294 |
Rwork | 0.129 |
R-free | 0.15560 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4bz3 |
Data reduction software | HKL-2000 (2.3.10) |
Data scaling software | HKL-2000 (2.3.10) |
Phasing software | PHASER (2.7.16) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.460 |
High resolution limit [Å] | 1.410 | 3.040 | 1.410 |
Rmerge | 0.084 | 0.069 | 0.365 |
Rmeas | 0.106 | 0.082 | 0.517 |
Rpim | 0.063 | 0.044 | 0.365 |
Total number of observations | 147264 | ||
Number of reflections | 75121 | 7989 | 6682 |
<I/σ(I)> | 14.4 | ||
Completeness [%] | 95.5 | 99.9 | 85.1 |
Redundancy | 2 | 3.5 | 1.4 |
CC(1/2) | 0.990 | 0.725 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.25 | 298 | 0.2M Magnesium Chloride, 25% PEG 8000, 0.1M Tris Buffer |