3KNR
Bacillus cereus metallo-beta-lactamase Cys221Asp mutant, 1 mM Zn(II)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | LNLS BEAMLINE D03B-MX1 |
| Synchrotron site | LNLS |
| Beamline | D03B-MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-05-14 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.421 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 80.143, 94.364, 79.898 |
| Unit cell angles | 90.00, 120.11, 90.00 |
Refinement procedure
| Resolution | 23.300 - 1.710 |
| R-factor | 0.17351 |
| Rwork | 0.172 |
| R-free | 0.21043 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.793 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 69.340 | 50.000 | 1.760 |
| High resolution limit [Å] | 1.700 | 3.660 | 1.700 |
| Rmerge | 0.043 | 0.020 | 0.386 |
| Number of reflections | 109252 | ||
| <I/σ(I)> | 14.2 | ||
| Completeness [%] | 96.8 | 96.3 | 78.6 |
| Redundancy | 3.1 | 3.3 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.9 | 293 | 0.1 M Sodium Acetate, 2.8 M Ammonium Sulfate, 1 mM Zinc Sulfate, pH 4.9, Vapor diffusion, hanging drop., temperature 293K |
