4Z6M

Structure of H200Q variant of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum at 1.35 Ang resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	CCD
Collection date	2008-11-14
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 21 21 2
Unit cell lengths	110.485, 152.089, 96.188
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.090 - 1.350
R-factor	0.1135
Rwork	0.112
R-free	0.13970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ojt
RMSD bond length	0.009
RMSD bond angle	1.369
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]	48.094	48.094	1.420
High resolution limit [Å]	1.350	4.270	1.350
Rmerge		0.047	0.769
Rmeas	0.104
Rpim	0.045	0.023	0.366
Total number of observations	1766318	56905	239761
Number of reflections	338753
<I/σ(I)>	11.3	28.5	2.4
Completeness [%]	96.1	98	93
Redundancy	5.2	5	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	293	14% PEG6000, 0.1M calcium chloride, 0.1M MES