3OCE

Crystal structure of fumarate lyase:delta crystallin from Brucella melitensis bound to cobalt

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	2010-06-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	95.330, 113.550, 236.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.580
R-factor	0.1984
Rwork	0.196
R-free	0.24540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jsw
RMSD bond length	0.014
RMSD bond angle	1.538
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.650
High resolution limit [Å]	2.580	11.540	2.580
Rmerge	0.146	0.042	0.565
Number of reflections	80944	820	5886
<I/σ(I)>	10.03	24.4	3.1
Completeness [%]	99.1	78.8	99
Redundancy	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	46.3 mg/mL BrabA.00047.a.A6 PS00513 against JCSG+ condition G3, 10 mM CoCl2, 0.1 M Tris, 20% polyvinyl pyrrolidone K15 with 20% ethylene glycol as cryo-protectant, crsytal tracking ID 215219g3, 3C protease cleaved, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K