5IPE

Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) nucleoside thiophosphoramidate catalytic product complex

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]	100
Detector technology	CMOS
Collection date	2015-09-24
Detector	RDI CMOS_8M
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	78.270, 46.311, 63.963
Unit cell angles	90.00, 94.72, 90.00

Refinement procedure

Resolution	39.822 - 1.450
R-factor	0.1605
Rwork	0.159
R-free	0.18090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tw2
RMSD bond length	0.005
RMSD bond angle	0.930
Data reduction software	XDS
Data scaling software	Aimless (0.5.9)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.822	39.820	1.470
High resolution limit [Å]	1.450	7.940	1.450
Rmerge	0.058	0.020	0.441
Number of reflections	39594
<I/σ(I)>	16.8
Completeness [%]	97.5	97.9	96.6
Redundancy	3.6	3.4	3.5
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.1	293	100 mM MES, 39% PEG 8000