7PPE
CRYSTAL STRUCTURE OF NAMPT IN COMPLEX WITH COMPOUND 1
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 | 2014-11-20 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 60.823, 106.771, 82.625 |
Unit cell angles | 90.00, 96.35, 90.00 |
Refinement procedure
Resolution | 46.370 - 1.860 |
R-factor | 0.1499 |
Rwork | 0.148 |
R-free | 0.18650 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2gvj |
RMSD bond length | 0.013 |
RMSD bond angle | 1.752 |
Data reduction software | XDS (VERSION January 10, 2014) |
Data scaling software | pointless (version 1.9.16) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.370 | 1.970 |
High resolution limit [Å] | 1.860 | 1.860 |
Rmeas | 0.107 | 0.614 |
Number of reflections | 87622 | 13570 |
<I/σ(I)> | 9.5 | 2.1 |
Completeness [%] | 98.9 | 95 |
Redundancy | 3.35 | 2.1 |
CC(1/2) | 0.995 | 0.750 |
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 15% GLYCEROL |