4QON

Structure of Bacillus pumilus catalase with catechol bound.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-18
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	92.140, 109.116, 103.695
Unit cell angles	90.00, 92.20, 90.00

Refinement procedure

Resolution	109.120 - 1.800
R-factor	0.2074
Rwork	0.206
R-free	0.23830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qwl
RMSD bond length	0.017
RMSD bond angle	1.672
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	109.120	46.937	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge		0.033	0.354
Total number of observations		12573	56024
Number of reflections	173800
<I/σ(I)>	7.6	15	2.2
Completeness [%]	92.3	86.6	96.8
Redundancy	2.2	2.4	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	0.1 M sodium acetate, 50 mM NaCl, 10 mM CoCl2, 12-20% 2-methyl-2,4-pentanediol, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K