4Z6R

Structure of H200E variant of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum in complex with 4-sulfonyl catechol at 1.70 Ang resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-06
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 21 21 2
Unit cell lengths	110.457, 150.482, 95.957
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.430 - 1.700
R-factor	0.1427
Rwork	0.141
R-free	0.17430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ojt
RMSD bond length	0.014
RMSD bond angle	1.580
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]	29.605	29.605	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge		0.026	0.711
Rmeas	0.095
Rpim	0.041	0.012	0.363
Total number of observations	704029	22747	99446
Number of reflections	145565
<I/σ(I)>	12.2	39.5	2
Completeness [%]	83.5	72.7	87.9
Redundancy	4.8	5.4	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	293	14% PEG6000, 0.1M calcium acetate, 0.1M MES