4QOO

Structure of Bacillus pumilus catalase with resorcinol 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	91.907, 108.597, 103.524
Unit cell angles	90.00, 92.01, 90.00

Refinement procedure

Resolution	103.460 - 1.750
R-factor	0.1802
Rwork	0.179
R-free	0.20950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qwl
RMSD bond length	0.018
RMSD bond angle	1.748
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]	103.460	46.742	1.840
High resolution limit [Å]	1.750	5.530	1.750
Rmerge		0.030	0.423
Total number of observations		16375	74848
Number of reflections	197688
<I/σ(I)>	9.5	17	1.7
Completeness [%]	97.0	92.3	99.3
Redundancy	2.5	2.7	2.5

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