4Z6T

Structure of H200N variant of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum in complex with 4-sulfonyl catechol at 1.50 Ang resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-10-14
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9173
Spacegroup name	P 21 21 2
Unit cell lengths	110.183, 149.939, 95.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.490 - 1.500
R-factor	0.1181
Rwork	0.116
R-free	0.16210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ojt
RMSD bond length	0.011
RMSD bond angle	1.407
Data reduction software	XDS
Data scaling software	SCALA (3.3.15)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.490	29.486	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge		0.030	0.796
Rmeas	0.100
Rpim	0.044	0.015	0.391
Total number of observations	1212267	40338	171811
Number of reflections	248661
<I/σ(I)>	11.6	38.6	2
Completeness [%]	98.6	97.7	95.7
Redundancy	4.9	4.9	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	14% PEG6000, 0.1M calcium acetate, 0.1M Tris-HCl