8DTJ

Human NAMPT in complex with small molecule activator ZN-43-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	2019-12-01
Detector	RAYONIX MX-300
Wavelength(s)	0.9787
Spacegroup name	P 1 21 1
Unit cell lengths	60.499, 107.483, 83.399
Unit cell angles	90.00, 96.64, 90.00

Refinement procedure

Resolution	19.668 - 2.118
R-factor	0.2177
Rwork	0.216
R-free	0.24600
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]	19.840	19.840	2.180
High resolution limit [Å]	2.118	9.230	2.120
Rmerge	0.084	0.039	0.499
Total number of observations		2436	7200
Number of reflections	59407	680	3923
<I/σ(I)>	9.8	26.5	1.4
Completeness [%]	98.5	89.5	84
Redundancy	3.7	3.6	1.8
CC(1/2)	0.997	0.996	0.742

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