4Z6S

Structure of H200Q variant of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum in complex with 4-sulfonyl catechol at 1.42 Ang resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	CCD
Collection date	2008-11-14
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 21 21 2
Unit cell lengths	110.568, 151.990, 96.356
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.950 - 1.420
R-factor	0.1256
Rwork	0.124
R-free	0.15990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ojt
RMSD bond length	0.010
RMSD bond angle	1.379
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]	47.952	47.952	1.500
High resolution limit [Å]	1.420	4.490	1.420
Rmerge		0.031	0.767
Rmeas	0.082
Rpim	0.038	0.016	0.410
Total number of observations		41555	183505
Number of reflections	299060
<I/σ(I)>	11.8	34.1	2
Completeness [%]	98.4	96.2	96.6
Redundancy	4.5	4.3	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	13% PEG6000, 0.1M calcium chloride, 0.1M Tris-HCl