3SOI
Crystallographic structure of Bacillus licheniformis beta-lactamase W210F/W229F/W251F at 1.73 angstrom resolution
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 | 2010-10-25 |
Detector | MAR CCD 130 mm |
Wavelength(s) | 1.430 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.760, 110.090, 54.130 |
Unit cell angles | 90.00, 89.97, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.729 |
R-factor | 0.17066 |
Rwork | 0.170 |
R-free | 0.19264 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4blm |
RMSD bond length | 0.005 |
RMSD bond angle | 1.360 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.16) |
Phasing software | MOLREP |
Refinement software | REFMAC (refmac_5.5.0109) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 55.045 | 19.929 | 1.820 |
High resolution limit [Å] | 1.729 | 5.470 | 1.729 |
Rmerge | 0.059 | 0.186 | |
Number of reflections | 50182 | ||
<I/σ(I)> | 13.9 | 9 | 3.7 |
Completeness [%] | 96.4 | 97.7 | 93.5 |
Redundancy | 3.7 | 3.6 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.4 | 293 | PEG 4000 28%, Sodium Citrate 0.1 M, pH 5.4, vapor diffusion, hanging drop, temperature 293K |