4QOQ

Structure of Bacillus pumilus catalase with guaiacol 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	91.790, 108.109, 103.409
Unit cell angles	90.00, 91.98, 90.00

Refinement procedure

Resolution	103.350 - 1.700
R-factor	0.163
Rwork	0.162
R-free	0.18970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.799
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]	103.350	46.622	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge		0.039	0.400
Total number of observations		18326	84244
Number of reflections	210092
<I/σ(I)>	9.4	12.9	1.8
Completeness [%]	95.2	90.5	98.6
Redundancy	2.7	2.8	2.7

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