5BWG

Structure of H200C variant of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum at 1.75 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	2013-04-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9801
Spacegroup name	P 21 21 2
Unit cell lengths	110.748, 150.627, 96.269
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.730 - 1.750
R-factor	0.1465
Rwork	0.145
R-free	0.17900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ojt
RMSD bond length	0.013
RMSD bond angle	1.498
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]	96.269	48.000	1.840
High resolution limit [Å]	1.750	5.530	1.750
Rmerge		0.022	0.785
Rmeas	0.074
Rpim	0.034	0.012	0.410
Total number of observations	716646	23128	103544
Number of reflections	160179
<I/σ(I)>	14	40	1.9
Completeness [%]	98.9	99.4	97.9
Redundancy	4.5	4.2	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	13-15% PEG 6K, 0.1M calcium chloride, 0.1M MOPS