9ATV
X-ray co-crystal structure of NCGC00685960 / NCATS-SM9335 in NNMT
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-11-05 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 91.596, 91.596, 213.257 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 45.798 - 2.413 |
| Rwork | 0.197 |
| R-free | 0.23430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 1.080 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0430 (refmacat 0.4.82)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.500 |
| High resolution limit [Å] | 2.410 | 2.410 |
| Number of reflections | 40333 | 4150 |
| <I/σ(I)> | 16.3 | |
| Completeness [%] | 99.0 | 99.1 |
| Redundancy | 5.4 | |
| CC(1/2) | 0.999 | 0.939 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.15 M DL-Malic acid pH 7.0, 20% PEG 3350 |
