7PPF
CRYSTAL STRUCTURE OF NAMPT IN COMPLEX WITH COMPOUND 8
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 | 2014-08-27 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 61.173, 106.807, 83.064 |
Unit cell angles | 90.00, 96.27, 90.00 |
Refinement procedure
Resolution | 46.590 - 2.360 |
R-factor | 0.1972 |
Rwork | 0.195 |
R-free | 0.24600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2gvj |
RMSD bond length | 0.003 |
RMSD bond angle | 1.266 |
Data reduction software | XDS (VERSION January 10, 2014) |
Data scaling software | pointless (version 1.9.12) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.590 | 2.500 |
High resolution limit [Å] | 2.360 | 2.360 |
Rmeas | 0.176 | 0.768 |
Number of reflections | 42346 | 6333 |
<I/σ(I)> | 6.1 | 1.6 |
Completeness [%] | 96.5 | 90 |
Redundancy | 2.4 | 2.3 |
CC(1/2) | 0.983 | 0.559 |
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% ETHYLENGLYCOL |