4AQ2

resting state of 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	93.737, 93.901, 162.810
Unit cell angles	87.46, 80.45, 68.33

Refinement procedure

Resolution	33.936 - 1.950
R-factor	0.1958
Rwork	0.193
R-free	0.25730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1eyb
RMSD bond length	0.009
RMSD bond angle	1.109
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.000	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.090	0.440
Number of reflections	359608
<I/σ(I)>	10.8	2.38
Completeness [%]	94.0	80
Redundancy	2.9	2.7

Crystallization Conditions

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