4Z6Z

Structure of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum in complex with 4-sulfonyl catechol at 1.52 Ang resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-12-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9762
Spacegroup name	P 21 21 2
Unit cell lengths	110.399, 151.247, 96.158
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.510 - 1.520
R-factor	0.1226
Rwork	0.121
R-free	0.16090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ojt
RMSD bond length	0.009
RMSD bond angle	1.289
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.720	29.511	1.600
High resolution limit [Å]	1.520	4.810	1.520
Rmerge		0.028	0.675
Rmeas	0.077
Rpim	0.034	0.013	0.359
Total number of observations	1094337	34103	141975
Number of reflections	239601
<I/σ(I)>	12	35.5	2.1
Completeness [%]	97.5	91.6	93.9
Redundancy	4.6	4.6	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	14% PEG6000, 0.1M calcium chloride, 0.1M MOPS