5JZS

HsaD bound to 3,5-dichloro-4-hydroxybenzoic 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	2013-02-25
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97630
Spacegroup name	I 21 21 21
Unit cell lengths	81.920, 82.270, 195.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	97.565 - 2.270
R-factor	0.2025
Rwork	0.204
R-free	0.23480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vf2
RMSD bond length	0.009
RMSD bond angle	1.221
Data reduction software	XDS
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	97.570	97.570	2.330
High resolution limit [Å]	2.270	10.150	2.270
Rmerge	0.130	0.068	0.726
Rmeas	0.144
Rpim	0.061
Total number of observations	146190
Number of reflections	30015
<I/σ(I)>	7.7
Completeness [%]	97.5	99.5	90.9
Redundancy	4.9	5.4	3.1
CC(1/2)	0.993

Crystallization Conditions

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