5SYY

Crystal structure of the S324G variant of catalase-peroxidase from B. pseudomallei

Replaces:  4QZO

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	2015-10-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97944
Spacegroup name	P 21 21 21
Unit cell lengths	100.909, 113.894, 174.789
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.850
R-factor	0.1525
Rwork	0.151
R-free	0.18740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1MWV
RMSD bond length	0.029
RMSD bond angle	2.275
Data scaling software	XDS (3.20)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	95.423	43.133	1.950
High resolution limit [Å]	1.850	5.850	1.850
Rmerge		0.023	0.506
Number of reflections	168868
<I/σ(I)>	13.2	25.9	1.5
Completeness [%]	98.8	94	99.9
Redundancy	3.6	3.7	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	293	16-20% PEG 4000, 20% MPD, 0.1 M sodium citrate pH 5.6