4Z6N

Structure of H200N variant of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum at 1.52 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	2012-04-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9801
Spacegroup name	P 21 21 2
Unit cell lengths	110.179, 150.663, 96.067
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.760 - 1.520
R-factor	0.12
Rwork	0.117
R-free	0.16730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ojt
RMSD bond length	0.013
RMSD bond angle	1.516
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]	48.030	45.764	1.600
High resolution limit [Å]	1.520	4.810	1.520
Rmerge		0.026	0.751
Rmeas	0.074
Rpim	0.035	0.014	0.412
Total number of observations	1069958	34809	145032
Number of reflections	243620
<I/σ(I)>	13.4	40.6	1.9
Completeness [%]	99.6	99.7	98.4
Redundancy	4.4	4.2	4.2

Crystallization Conditions

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