6CAW

Crystal structure of the W95F variant of catalase-peroxidase from B. pseudomallei

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-07-15
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	100.976, 116.140, 175.643
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	96.880 - 1.950
R-factor	0.18
Rwork	0.178
R-free	0.21580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDBID 1MWV
RMSD bond length	0.015
RMSD bond angle	1.506
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	96.880	48.391	2.060
High resolution limit [Å]	1.950	6.170	1.950
Rmerge		0.026	0.467
Rmeas	0.090	0.030	0.551
Rpim	0.046	0.015	0.285
Number of reflections	143646	4476	21369
<I/σ(I)>	10.8	21.7	1.7
Completeness [%]	96.0	90.5	98.6
Redundancy	3.5	3.6	3.4

Crystallization Conditions

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