5I2F

Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) with bound sulfamide inhibitor Bio-AMS

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	2014-03-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	77.493, 46.314, 64.073
Unit cell angles	90.00, 94.44, 90.00

Refinement procedure

Resolution	31.940 - 1.250
R-factor	0.1564
Rwork	0.155
R-free	0.17510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tw2
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.724	39.724	1.254
High resolution limit [Å]	1.250	5.796	1.250
Rmerge	0.027	0.023	0.133
Rmeas	0.032	0.028	0.159
Rpim	0.017	0.015	0.087
Total number of observations	203409	2152	2030
Number of reflections	61412
<I/σ(I)>	24.1	46.7	7.6
Completeness [%]	97.9	97.5	94.9
Redundancy	3.3	3.3	3.3
CC(1/2)	0.999	0.998	0.982

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.9	293	100 mM MES, 33% PEG 8000