7PPI
Crystal STRUCTURE OF NAMPT IN COMPLEX WITH Compound 11
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-11-30 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 82.207, 106.260, 120.955 |
Unit cell angles | 90.00, 96.42, 90.00 |
Refinement procedure
Resolution | 46.140 - 2.330 |
R-factor | 0.294 |
Rwork | 0.292 |
R-free | 0.35950 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2gvj |
RMSD bond length | 0.014 |
RMSD bond angle | 1.930 |
Data reduction software | XDS (VERSION Nov 1, 2016) |
Data scaling software | pointless (version 1.10.13) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.140 | 2.390 |
High resolution limit [Å] | 2.330 | 2.330 |
Rmeas | 0.278 | 0.666 |
Number of reflections | 84736 | 12994 |
<I/σ(I)> | 4 | 1.8 |
Completeness [%] | 97.3 | 91.1 |
Redundancy | 2.9 | 2.8 |
CC(1/2) | 0.973 | 0.617 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.6 | 293 | 1 microliter of protein mixed with 1 microliter of reservoir buffer (27-31% PEG 3350 (w/v), 200 mM NaCl, 100 mM sodium dihydrogen phosphate pH 7.6) incubated for 5 min, then streak seeded (with crystals obtained previously under identical conditions). Ligand added prior to crystallization (2 MILLIMOLAR FROM 100 MILLIMOLAR STOCK IN DMSO) and incubated for 1.5 h at 277 K. CRYO BUFFER consisted of RESERVOIR supplemented WITH 2 MILLIMOLAR INHIBITOR AND 20% GLYCEROL |