4QOR

Structure of Bacillus pumilus catalase with chlorophenol bound.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-01-17
Detector	RIGAKU
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	91.660, 109.080, 103.030
Unit cell angles	90.00, 91.90, 90.00

Refinement procedure

Resolution	102.970 - 1.950
R-factor	0.184
Rwork	0.182
R-free	0.21990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.575
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]	102.973	28.652	2.060
High resolution limit [Å]	1.950	6.170	1.950
Rmerge		0.047	0.415
Total number of observations		13628	50200
Number of reflections	138428
<I/σ(I)>	7.1	12	1.8
Completeness [%]	94.1	93.2	90.2
Redundancy	2.7	3.1	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