4QOL

Structure of Bacillus pumilus catalase

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	91.647, 109.191, 102.829
Unit cell angles	90.00, 91.67, 90.00

Refinement procedure

Resolution	102.790 - 1.650
R-factor	0.1723
Rwork	0.171
R-free	0.19920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qwl
RMSD bond length	0.018
RMSD bond angle	1.766
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]	102.790	48.216	1.740
High resolution limit [Å]	1.650	5.220	1.650
Rmerge		0.038	0.414
Total number of observations		21159	95854
Number of reflections	233888
<I/σ(I)>	10	14.5	1.8
Completeness [%]	96.7	93.6	95.9
Redundancy	2.8	2.9	2.8

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