4AQ6

substrate bound homogentisate 1,2-dioxygenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 1
Unit cell lengths	93.393, 93.714, 162.984
Unit cell angles	87.69, 80.42, 68.39

Refinement procedure

Resolution	34.174 - 1.980
R-factor	0.1639
Rwork	0.161
R-free	0.21620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1eyb
RMSD bond length	0.007
RMSD bond angle	1.062
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.000	2.030
High resolution limit [Å]	1.980	1.980
Rmerge	0.100	0.590
Number of reflections	337386
<I/σ(I)>	9.2	1.9
Completeness [%]	95.6	91.5
Redundancy	2.9	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8		VAPOUR DIFFUSION (1:1 MIX): 17 % PEG 3350, 0.02 M NAK PHOSPHATE AND 0.1 M BIS-TRIS PROPANE PH 8.0, 1 MM TCEP, 2 MICROMETER HOMOGENTISATE, 15 MG/ML PROTEIN