5BWH

Structure of H200C variant of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum in complex with HPCA at 1.46 Ang resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-12-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9763
Spacegroup name	P 21 21 2
Unit cell lengths	110.414, 151.027, 96.468
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.660 - 1.460
R-factor	0.1236
Rwork	0.122
R-free	0.16050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ojt
RMSD bond length	0.009
RMSD bond angle	1.301
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.700	29.656	1.540
High resolution limit [Å]	1.460	4.620	1.460
Rmerge		0.029	0.710
Rmeas	0.068
Rpim	0.034	0.018	0.409
Total number of observations	1025435	33149	144592
Number of reflections	269165
<I/σ(I)>	12.3	35.2	2
Completeness [%]	96.9	98.7	94
Redundancy	3.8	3.6	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	13-15% PEG6K, 0.1M calcium chloride, 0.1M MOPS