6NQ4

Crystal structure of a Hydrolase, haloacid dehalogenase-like family from Brucella suis 1330

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-08-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.99999
Spacegroup name	C 1 2 1
Unit cell lengths	122.430, 60.120, 86.840
Unit cell angles	90.00, 104.28, 90.00

Refinement procedure

Resolution	35.057 - 1.450
R-factor	0.1423
Rwork	0.141
R-free	0.18350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Robetta model followed up by Arcimboldo-shredder treatment
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	Arcimboldo
Refinement software	PHENIX ((dev_3339))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.057	35.057	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.035	0.021	0.480
Rmeas	0.041	0.025	0.553
Number of reflections	107963	1138	7965
<I/σ(I)>	18.87	40.42	3.02
Completeness [%]	99.6	88	99.9
Redundancy	4.018	3.625	4.074
CC(1/2)	0.999	0.999	0.876

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	Rigaku Reagents Wizard 3/4 , condition B4: 200mM potassium citrate, tribasic, 20% PEG 3350: BrsuA.18142.a.A1.PS01295 at 20mg/ml: cryo: 20% EG: tray 229127 B4: puck: fbr1-8