7SOK
Structure of Nicotinamide N-Methyltransferase (NNMT) in complex with inhibitor II329
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-02-05 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.033 |
Spacegroup name | P 1 |
Unit cell lengths | 60.821, 62.596, 79.781 |
Unit cell angles | 110.07, 103.82, 103.85 |
Refinement procedure
Resolution | 41.140 - 2.080 |
R-factor | 0.2083 |
Rwork | 0.207 |
R-free | 0.24490 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6pvs |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.150 |
High resolution limit [Å] | 2.080 | 4.480 | 2.080 |
Rmerge | 0.151 | 0.056 | 0.756 |
Rmeas | 0.177 | 0.065 | 0.897 |
Rpim | 0.092 | 0.033 | 0.478 |
Total number of observations | 213163 | ||
Number of reflections | 59068 | 6109 | 5457 |
<I/σ(I)> | 5.2 | ||
Completeness [%] | 91.0 | 94.1 | 84.6 |
Redundancy | 3.6 | 3.8 | 3.4 |
CC(1/2) | 0.996 | 0.583 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2 M magnesium chloride, 0.1 M Bis-Tris:HCl, pH 5.5, 25% w/v PEG3350 |