5JZ9

Crystal structure of HsaD bound to 3,5-dichloro-4-hydroxybenzenesulphonic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2011-02-25
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97630
Spacegroup name	I 21 21 21
Unit cell lengths	81.730, 82.318, 193.584
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	75.294 - 2.680
R-factor	0.2141
Rwork	0.213
R-free	0.24050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vf2
RMSD bond length	0.004
RMSD bond angle	0.892
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.750	2.810
High resolution limit [Å]	2.680	2.680
Rmerge		0.895
Number of reflections	18699
<I/σ(I)>	4.4	1.5
Completeness [%]	99.6	99
Redundancy	4.4	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	9.5	298	26% (w/v) PEG-3000, 0.1M CHES pH 9.5