3NPV
Optimization of the in silico designed Kemp eliminase KE70 by computational design and directed evolution
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Collection date | 2010-04-01 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 62.595, 53.518, 81.702 |
Unit cell angles | 90.00, 110.34, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.480 |
R-factor | 0.1447 |
Rwork | 0.143 |
R-free | 0.17017 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3npu |
RMSD bond length | 0.025 |
RMSD bond angle | 2.021 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.510 |
High resolution limit [Å] | 1.480 | 1.480 |
Rmerge | 0.101 | 0.354 |
Number of reflections | 84151 | |
<I/σ(I)> | 15.5 | 2.6 |
Completeness [%] | 99.6 | 98.9 |
Redundancy | 4.1 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 292 | 0.2M NaNitrat, 0.1M Bis Tris-propane, 20% PEG 3350, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K |