8DSC

Human NAMPT in complex with substrate NAM and small molecule activator NP-A1-R

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2018-08-17
Detector	RAYONIX MX-300
Wavelength(s)	0.9787
Spacegroup name	P 1 21 1
Unit cell lengths	60.376, 106.338, 82.806
Unit cell angles	90.00, 96.45, 90.00

Refinement procedure

Resolution	36.917 - 1.321
R-factor	0.1603
Rwork	0.160
R-free	0.17470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2e5d
Data reduction software	DENZO
Data scaling software	Aimless (0.7.2)
Phasing software	MOLREP
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.300	51.300	1.340
High resolution limit [Å]	1.320	7.200	1.320
Rmerge	0.065	0.042	0.655
Rmeas	0.076	0.050	0.790
Rpim	0.039	0.026	0.436
Total number of observations	918063	5647	38046
Number of reflections	245312	1552	11964
<I/σ(I)>	9.6	24.1	1.8
Completeness [%]	99.9	99.2	99.1
Redundancy	3.7	3.6	3.2
CC(1/2)	0.998	0.995	0.646

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	290	0.1 M Tris-HCl, pH 8.5, 0.2 M NaCl, 20% glycerol and 13-18% PEG 3350