6HB2

Structure of Hgh1, crystal form I, Selenomethionine derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97895
Spacegroup name	P 1
Unit cell lengths	80.415, 87.212, 88.682
Unit cell angles	118.07, 105.97, 99.54

Refinement procedure

Resolution	29.612 - 2.700
R-factor	0.1915
Rwork	0.190
R-free	0.21420
Structure solution method	SAD
RMSD bond length	0.004
RMSD bond angle	0.759
Data reduction software	XDS (VERSION January 10, 2014)
Data scaling software	Aimless (0.1.27)
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.750	44.750	2.780
High resolution limit [Å]	2.700	11.120	2.700
Rmerge	0.193	0.106	1.528
Rmeas	0.201	0.110	1.592
Rpim	0.053	0.029	0.439
Total number of observations	722320
Number of reflections	52277	735	4331
<I/σ(I)>	13.3
Completeness [%]	99.1	97.7	93.9
Redundancy	13.8	13.7	11.6
CC(1/2)	0.997	0.997	0.774

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	10% PEG-3350, 0.2 M MgCl2, 0.1 M Tris-HCl pH 8.5 and 20 mM DTT