4KKU
Structure of BesA (Selenomethinone derivative - P212121)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-07-11 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97870 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 73.740, 152.130, 155.490 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 77.740 - 2.350 |
| R-factor | 0.23698 |
| Rwork | 0.236 |
| R-free | 0.26359 |
| Structure solution method | SAD |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.855 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 77.740 | 2.400 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Number of reflections | 72616 | |
| Completeness [%] | 98.7 | 88.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.2 | 288 | 100 mM phosphate/citrate pH 4.2, 100 mM LiSO4, 16 % (w/v) PEG 1000, VAPOR DIFFUSION, SITTING DROP, temperature 288K |
