5KQN

Crystal structure of the H381S variant of catalase-peroxidase from B. pseudomallei

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	100.986, 114.174, 175.544
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.179 - 1.750
R-factor	0.1543
Rwork	0.153
R-free	0.18240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1MWV
RMSD bond length	0.030
RMSD bond angle	2.349
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.179	46.179	1.840
High resolution limit [Å]	1.750	5.530	1.750
Rmerge		0.027	0.551
Rmeas	0.069
Rpim	0.030
Total number of observations	910058
Number of reflections	191652
<I/σ(I)>	14.1	22.8	1.4
Completeness [%]	94.3	86.6	97.1
Redundancy	4.7	4.9	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	293	MPD, 0.1 M sodium citrate