6XOQ
DCN1 covalently bound to inhibitor 4
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-02-07 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.9786 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 33.993, 86.850, 126.146 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.770 - 2.070 |
| R-factor | 0.204 |
| Rwork | 0.202 |
| R-free | 0.24700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5v83 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.950 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.110 |
| High resolution limit [Å] | 2.070 | 5.620 | 2.070 |
| Rmerge | 0.053 | 0.035 | 0.507 |
| Rmeas | 0.057 | 0.038 | 0.559 |
| Rpim | 0.022 | 0.015 | 0.231 |
| Total number of observations | 166845 | ||
| Number of reflections | 23754 | 1328 | 1147 |
| <I/σ(I)> | 13.9 | ||
| Completeness [%] | 99.9 | 99.5 | 99.8 |
| Redundancy | 7 | 6.4 | 5.5 |
| CC(1/2) | 0.998 | 0.877 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 28-33% PEG 3350, 0.2 M ammonium formate |
