6XON
DCN1 bound to inhibitor 9
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 | 33.444, 85.610, 125.164 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.510 - 2.800 |
| R-factor | 0.224 |
| Rwork | 0.221 |
| R-free | 0.28900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5v83 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.970 |
| 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 | 2.750 |
| High resolution limit [Å] | 2.700 | 7.320 | 2.700 |
| Rmerge | 0.081 | 0.055 | 0.703 |
| Rmeas | 0.089 | 0.061 | 0.761 |
| Rpim | 0.034 | 0.025 | 0.289 |
| Total number of observations | 70332 | ||
| Number of reflections | 10535 | 612 | 510 |
| <I/σ(I)> | 8.7 | ||
| Completeness [%] | 100.0 | 99.7 | 100 |
| Redundancy | 6.7 | 5.8 | 6.8 |
| CC(1/2) | 0.996 | 0.885 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 28-33% PEG 3350, 0.2 M ammonium formate |
