5UMH

Crystal Structure of Catechol 1,2-dioxygenase protein from Burkholderia multivorans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-26
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	C 1 2 1
Unit cell lengths	115.220, 52.330, 121.290
Unit cell angles	90.00, 93.15, 90.00

Refinement procedure

Resolution	31.148 - 1.350
R-factor	0.13
Rwork	0.130
R-free	0.16310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dmh
RMSD bond length	0.007
RMSD bond angle	0.932
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (dev_2621)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.148	31.148	1.390
High resolution limit [Å]	1.350	6.040	1.350
Rmerge	0.065	0.050	0.510
Rmeas	0.076	0.059	0.600
Total number of observations	584776
Number of reflections	157491	1783	11597
<I/σ(I)>	11.27	22.75	2.39
Completeness [%]	99.4	94.5	99.9
Redundancy	3.713	3.418	3.672
CC(1/2)	0.996	0.992	0.833

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	MCSG1 A12: 0.2 M Calcium Chloride 0.1 M Tris:HCl, pH 8.5 25 % (w/v) PEG 4000