3IIO
Evolutionary optimization of computationally designed enzymes: Kemp eliminases of the KE07 series
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE BM14 |
Synchrotron site | ESRF |
Beamline | BM14 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2007-11-05 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 0.954 |
Spacegroup name | P 31 |
Unit cell lengths | 106.584, 106.584, 128.753 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 50.000 - 2.250 |
R-factor | 0.21771 |
Rwork | 0.215 |
R-free | 0.27758 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3iiv |
RMSD bond length | 0.015 |
RMSD bond angle | 1.525 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.330 |
High resolution limit [Å] | 2.250 | 2.250 |
Number of reflections | 77888 | |
Completeness [%] | 99.1 | 95.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Microbatch under oil | 8.5 | 292 | 0.2M NaF, 0.1M Bis Tris, pH8.5, 20% PEG3350, Microbatch under oil, temperature 292K |