7Q8T

Crystal structure of NAMPT bound to ligand TSY535(compound 9a)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.99999
Spacegroup name	P 1 21 1
Unit cell lengths	61.101, 108.253, 83.693
Unit cell angles	90.00, 97.16, 90.00

Refinement procedure

Resolution	47.030 - 2.150
R-factor	0.2296
Rwork	0.228
R-free	0.26580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gvl
RMSD bond length	0.003
RMSD bond angle	1.190
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.990	2.210
High resolution limit [Å]	2.150	2.150
Rmerge	0.162	0.443
Rmeas	0.197	0.546
Rpim	0.111	0.314
Total number of observations	148915
Number of reflections	54298	4629
<I/σ(I)>	5.8
Completeness [%]	93.1	96.8
Redundancy	2.7	2.6
CC(1/2)	0.964	0.763

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.2	293	22% PEG 3350 0.1M NaCl 0.1M HEPES