9C6D
Crystal structure of mutant NonPro1 Tautomerase Superfamily Member 8U6-S1P in complex with 3-bromopropiolate inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-03-20 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 55.879, 91.975, 138.948 |
| Unit cell angles | 90.00, 96.74, 90.00 |
Refinement procedure
| Resolution | 47.510 - 2.100 |
| R-factor | 0.1994 |
| Rwork | 0.197 |
| R-free | 0.25310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.974 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.510 | 2.180 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rpim | 0.063 | 0.330 |
| Number of reflections | 40042 | 3683 |
| <I/σ(I)> | 14.1 | 1.7 |
| Completeness [%] | 98.3 | |
| Redundancy | 3.2 | |
| CC(1/2) | 0.994 | 0.791 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.1 M Sodium acetate pH 4.6, 15% PEG 20,000 |
