8DSM

Human NAMPT in complex with inhibitor ZN-4-3

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	2021-12-20
Detector	RAYONIX MX-300
Wavelength(s)	0.9787
Spacegroup name	P 21 21 21
Unit cell lengths	87.991, 94.424, 246.445
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.088 - 2.750
R-factor	0.1958
Rwork	0.194
R-free	0.23780
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]	20.090	20.090	2.830
High resolution limit [Å]	2.750	11.670	2.750
Rmerge	0.188	0.042	1.391
Rmeas	0.202	0.046	1.493
Rpim	0.074	0.018	0.541
Total number of observations	401692	4071	33098
Number of reflections	54145	645	4379
<I/σ(I)>	10.1	28.3	1.7
Completeness [%]	99.7	80.4	100
Redundancy	7.4	6.3	7.6
CC(1/2)	0.997	0.998	0.695

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	290	0.1 M Tris-HCl, pH 8, 0.1 M KCl, and 24-28% PEG 2000 MME