8DSD

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

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	2019-06-22
Detector	RAYONIX MX-300
Wavelength(s)	0.9787
Spacegroup name	P 1 21 1
Unit cell lengths	60.512, 106.691, 82.803
Unit cell angles	90.00, 96.55, 90.00

Refinement procedure

Resolution	19.858 - 1.429
R-factor	0.1649
Rwork	0.164
R-free	0.18610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2e5d
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.860	19.860	1.450
High resolution limit [Å]	1.429	7.830	1.430
Rmerge	0.042	0.026	0.539
Rmeas	0.050	0.030	0.747
Rpim	0.026	0.016	0.516
Total number of observations		4105	13564
Number of reflections	190322	1148	7629
<I/σ(I)>	15.6	42.6	1.4
Completeness [%]	98.9	93.7	80
Redundancy	3.7	3.6	1.8
CC(1/2)	0.999	0.998	0.662

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