4Z6V

Structure of H200Q variant of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum in complex with 4-nitrocatechol at 1.37 Ang resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-12-06
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9334
Spacegroup name	P 21 21 2
Unit cell lengths	110.180, 150.635, 96.103
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.350 - 1.370
R-factor	0.1206
Rwork	0.119
R-free	0.15670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ojt
RMSD bond length	0.009
RMSD bond angle	1.357
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]	45.691	45.691	1.440
High resolution limit [Å]	1.370	4.330	1.370
Rmerge		0.021	0.786
Rmeas	0.073
Rpim	0.035	0.012	0.432
Total number of observations	1340516	42307	189430
Number of reflections	325847
<I/σ(I)>	14.2	49.2	1.9
Completeness [%]	97.9	98	95.9
Redundancy	4.1	3.9	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	14% PEG6000, 0.1M calcium chloride, 0.1M Tris-HCL