5BRU
Catalytic Improvement of an Artificial Metalloenzyme by Computational Design
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-02-18 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.30510 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.308, 41.689, 72.343 |
Unit cell angles | 90.00, 104.26, 90.00 |
Refinement procedure
Resolution | 70.110 - 1.600 |
R-factor | 0.14008 |
Rwork | 0.137 |
R-free | 0.19358 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3zp9 |
RMSD bond length | 0.017 |
RMSD bond angle | 1.838 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.1) |
Phasing software | PHASER (2.5.7) |
Refinement software | REFMAC (5.8.0107) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 70.110 | 70.110 | 1.630 |
High resolution limit [Å] | 1.600 | 8.760 | 1.600 |
Rmerge | 0.096 | 0.052 | 0.719 |
Rpim | 0.048 | 0.026 | 0.401 |
Total number of observations | 137882 | 1054 | 3303 |
Number of reflections | 29218 | ||
<I/σ(I)> | 11.6 | 25.7 | 2.1 |
Completeness [%] | 90.3 | 99 | 55.4 |
Redundancy | 4.7 | 4.7 | 3.8 |
CC(1/2) | 0.996 | 0.996 | 0.482 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.9 | 298 | 2.6 M ammonium sulfate, 50 mM Tris-HCl |