6CWY
Crystal structure of SUMO E1 in complex with an allosteric inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-11-04 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.055, 116.046, 174.143 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.284 - 2.462 |
| R-factor | 0.1993 |
| Rwork | 0.197 |
| R-free | 0.23690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3kyc |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.474 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.540 |
| High resolution limit [Å] | 2.450 | 5.280 | 2.450 |
| Rmerge | 0.088 | 0.037 | 0.880 |
| Rmeas | 0.098 | 0.041 | 0.986 |
| Rpim | 0.042 | 0.018 | 0.436 |
| Total number of observations | 216502 | ||
| Number of reflections | 41866 | 4450 | 4130 |
| <I/σ(I)> | 5.5 | ||
| Completeness [%] | 99.8 | 99.5 | 99.9 |
| Redundancy | 5.2 | 5.1 | 4.8 |
| CC(1/2) | 0.999 | 0.635 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 288 | 0.2 M ammonium sulfate, 0.1M Bis-Tris HCl pH 6.5, 20% PEG3350 |
