2GVK

Crystal structure of a dye-decolorizing peroxidase (DyP) from Bacteroides thetaiotaomicron VPI-5482 at 1.6 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2006-03-12
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97920, 0.97903, 0.91837
Spacegroup name	P 63 2 2
Unit cell lengths	109.090, 109.090, 122.100
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.010 - 1.600
R-factor	0.16542
Rwork	0.164
R-free	0.19000
Structure solution method	MAD
RMSD bond length	0.018
RMSD bond angle	0.957
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SOLVE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.050		1.660
High resolution limit [Å]	1.600	2.730	1.600
Rmerge	0.097	0.060	0.884
Number of reflections	56989	10787	10181
<I/σ(I)>	12.9	26	2.3
Completeness [%]	99.7		98.7
Redundancy	14.16

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION,SITTING DROP,NANODROP	4.5	277	0.2M Li2SO4, 2.5M NaCl, 0.1M Acetate pH 4.5, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K