6E68

NAMPT co-crystal with inhibitor compound 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	80
Detector technology	CCD
Collection date	2016-05-05
Detector	NOIR-1
Wavelength(s)	0.9762
Spacegroup name	P 1 21 1
Unit cell lengths	60.464, 106.410, 82.745
Unit cell angles	90.00, 96.55, 90.00

Refinement procedure

Resolution	65.054 - 1.500
R-factor	0.1601
Rwork	0.160
R-free	0.16700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o28
RMSD bond length	0.019
RMSD bond angle	1.825
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.054	65.054	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge		0.031	1.108
Rmeas	0.139	0.036	1.368
Rpim	0.074	0.019	0.789
Total number of observations	555921	19749	54222
Number of reflections	160628	5347	19712
<I/σ(I)>	9.3	31.6	0.9
Completeness [%]	97.0	99.4	82.2
Redundancy	3.5	3.7	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	0.1 M Sodium phosphate, pH 9.0, 28% polyethylene glycol 3350, 0.2 M NaCl