3E99

Crystal structure of the beta subunit of the benzoate 1,2-dioxygenase (benb, bmaa0186) from burkholderia mallei atcc 23344 at 1.90 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-07-31
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837,0.97822,0.97901
Spacegroup name	P 63 2 2
Unit cell lengths	58.953, 58.953, 167.073
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.476 - 1.900
R-factor	0.188
Rwork	0.186
R-free	0.22300
Structure solution method	MAD
RMSD bond length	0.017
RMSD bond angle	1.460
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	SOLVE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.476	29.480	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.073	0.040	0.509
Rmeas		0.046	0.568
Total number of observations		786	5420
Number of reflections	14285
<I/σ(I)>	7.03	13.4	1.4
Completeness [%]	99.6	91	100
Redundancy	5.2	4	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	15.0000% Glycerol, 0.1700M NaOAc, 25.5000% PEG-4000, 0.1M TRIS pH 8.5, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K, VAPOR DIFFUSION, SITTING DROP