4QOP

Structure of Bacillus pumilus catalase with hydroquinone 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	2013-12-13
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	92.279, 109.455, 104.199
Unit cell angles	90.00, 92.05, 90.00

Refinement procedure

Resolution	104.130 - 1.900
R-factor	0.2314
Rwork	0.230
R-free	0.26140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.515
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]	104.132	48.445	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge		0.036	0.473
Total number of observations		13166	58853
Number of reflections	149181
<I/σ(I)>	7.5	13.1	1.5
Completeness [%]	91.9	87.2	95.3
Redundancy	2.7	2.9	2.6

Crystallization Conditions

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