4Z6U

Structure of H200E variant of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum in complex with 4-nitrocatechol at 1.48 Ang resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-12-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9801
Spacegroup name	P 21 21 2
Unit cell lengths	110.268, 150.875, 95.919
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.700 - 1.480
R-factor	0.1196
Rwork	0.117
R-free	0.16210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ojt
RMSD bond length	0.012
RMSD bond angle	1.469
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]	45.700	45.706	1.560
High resolution limit [Å]	1.480	4.680	1.480
Rmerge		0.021	0.835
Rmeas	0.069
Rpim	0.031	0.011	0.425
Total number of observations	1177706	36885	169240
Number of reflections	262655
<I/σ(I)>	14.6	51.6	2
Completeness [%]	99.2	95.2	99.4
Redundancy	4.5	4.4	4.4

Crystallization Conditions

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