5WA9

Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant nucleoside D-Ala phosphoramidate substrate complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	77.572, 46.079, 64.212
Unit cell angles	90.00, 94.78, 90.00

Refinement procedure

Resolution	38.651 - 1.150
R-factor	0.1379
Rwork	0.137
R-free	0.15250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tw2
RMSD bond length	0.005
RMSD bond angle	0.951
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2155))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.989	63.989	1.154
High resolution limit [Å]	1.150	5.337	1.150
Rmeas	0.120	0.102	0.330
Rpim	0.065	0.059	0.185
Total number of observations	252713	2638	2232
Number of reflections	76481		2232
<I/σ(I)>	10.5	19.1	3.9
Completeness [%]	95.3	95	88.2
Redundancy	3.3	3.2	3.1
CC(1/2)	0.931	0.898	0.942

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7	293	100 mM MES, 36% PEG 8000