9C4L
Crystal structure of mutant NonPro1 Tautomerase Superfamily Member NJ7-V1P 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 | 2021-11-12 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.03317 |
| Spacegroup name | P 6 |
| Unit cell lengths | 137.894, 137.894, 41.076 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 45.140 - 2.090 |
| R-factor | 0.176 |
| Rwork | 0.172 |
| R-free | 0.23110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.918 |
| 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] | 45.140 | 2.170 |
| High resolution limit [Å] | 2.090 | 2.090 |
| Rpim | 0.071 | 0.233 |
| Number of reflections | 25977 | 2455 |
| <I/σ(I)> | 10.8 | 2.1 |
| Completeness [%] | 97.6 | 93.5 |
| Redundancy | 5.3 | 4.2 |
| CC(1/2) | 0.987 | 0.900 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.2M Ammonium Acetate, 0.1M trisodium citrate pH 5.6, 30% PEG 4000 |
