4Z6O

Structure of H200E variant of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum in complex with HPCA at 1.63 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	110.314, 150.478, 95.972
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.820 - 1.630
R-factor	0.1393
Rwork	0.138
R-free	0.16680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ojt
RMSD bond length	0.013
RMSD bond angle	1.511
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]	47.986	47.986	1.720
High resolution limit [Å]	1.630	5.150	1.630
Rmerge		0.029	0.680
Rmeas	0.084
Rpim	0.039	0.016	0.393
Total number of observations	852108	27823	108053
Number of reflections	197371
<I/σ(I)>	12.5	35.3	1.9
Completeness [%]	99.4	99.4	97.9
Redundancy	4.3	4.2	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	13% PEG6000, 0.1M calcium chloride, 0.1 M MOPS