7RKL
Structure of Nicotinamide N-Methyltransferase (NNMT) in complex with II399 (P1 space group)
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) | 1.03 |
Spacegroup name | P 1 |
Unit cell lengths | 45.676, 62.031, 106.975 |
Unit cell angles | 82.94, 81.92, 68.52 |
Refinement procedure
Resolution | 41.260 - 2.080 |
R-factor | 0.1951 |
Rwork | 0.194 |
R-free | 0.23960 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6pve |
RMSD bond length | 0.004 |
RMSD bond angle | 0.702 |
Data reduction software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.150 |
High resolution limit [Å] | 2.080 | 2.080 |
Rmeas | 0.177 | |
Rpim | 0.092 | |
Number of reflections | 59068 | 5457 |
<I/σ(I)> | 8.5 | |
Completeness [%] | 91.0 | 84 |
Redundancy | 3.6 | 3.4 |
CC(1/2) | 0.975 | 0.583 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1 M HEPES, pH 7.0, 2 M ammonium sulfate |