4Z6L

Structure of H200E variant of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum at 1.65 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	110.346, 150.594, 96.175
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.610 - 1.650
R-factor	0.1499
Rwork	0.148
R-free	0.17800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ojt
RMSD bond length	0.013
RMSD bond angle	1.502
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]	48.088	48.088	1.740
High resolution limit [Å]	1.650	5.220	1.650
Rmerge		0.036	0.837
Rmeas	0.097
Rpim	0.040	0.016	0.378
Total number of observations	1107002	35595	155318
Number of reflections	191550
<I/σ(I)>	11	27.5	1.9
Completeness [%]	99.7	99.6	98.3
Redundancy	5.8	5.5	5.7

Crystallization Conditions

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