8DSH

Human NAMPT in complex with quercitrin and AMPcP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2019-10-19
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9786
Spacegroup name	P 1 21 1
Unit cell lengths	60.856, 107.270, 83.522
Unit cell angles	90.00, 96.78, 90.00

Refinement procedure

Resolution	45.038 - 2.200
R-factor	0.1669
Rwork	0.165
R-free	0.21060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2e5d
Data reduction software	DIALS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.650	52.650	2.270
High resolution limit [Å]	2.200	9.070	2.200
Rmerge	0.085	0.036	0.427
Rmeas	0.102	0.042	0.562
Rpim	0.055	0.023	0.360
Total number of observations	159730	2657	8061
Number of reflections	52654	797	4337
<I/σ(I)>	7.6	15.6	1.7
Completeness [%]	97.5	98.7	92.8
Redundancy	3	3.3	1.9
CC(1/2)	0.993	0.997	0.705

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