5ED6

crystal structure of human Hint1 H114A mutant complexing with ATP

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	2011-07-06
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	C 1 2 1
Unit cell lengths	78.356, 46.385, 64.077
Unit cell angles	90.00, 94.70, 90.00

Refinement procedure

Resolution	32.161 - 1.520
R-factor	0.1441
Rwork	0.143
R-free	0.16390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eqe
RMSD bond length	0.006
RMSD bond angle	1.192
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.161	50.000	1.570
High resolution limit [Å]	1.520	3.270	1.520
Rmerge	0.051	0.028	0.195
Total number of observations	224835
Number of reflections	35261
<I/σ(I)>	13.8
Completeness [%]	100.0	99.7	100
Redundancy	6.4	6.4	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	PEG3350, HEPES