9U42

Crystal Structure of Homogentisate 1,2-Dioxygenase from Acinetobacter in Complex with Zn ion

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9794
Spacegroup name	C 2 2 21
Unit cell lengths	53.058, 121.250, 54.363
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.800 - 1.550
R-factor	0.1695
Rwork	0.169
R-free	0.19090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.357
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	1.580
High resolution limit [Å]	1.550	4.200	1.550
Rmerge		0.057	0.679
Rmeas	0.089	0.062	0.748
Rpim	0.033	0.023	0.307
Number of reflections	25748	1421	1236
<I/σ(I)>	7.8
Completeness [%]	98.1	99.5	96.4
Redundancy	6.8	6.6	5.5
CC(1/2)		0.997	0.753

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	0.1 M Bis-Tris (pH 6.5), 0.05 M Calcium chloride and 30 % (v/v) PEG 550 MME