6CDQ

Crystal structure of the W202F variant of catalase-peroxidase from B. pseudomallei with INH bound.

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	2017-05-30
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	100.531, 114.896, 174.099
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	174.099 - 1.920
R-factor	0.1676
Rwork	0.166
R-free	0.19890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDBID 1MWV
RMSD bond length	0.016
RMSD bond angle	1.399
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]	174.099	48.293	2.020
High resolution limit [Å]	1.920	6.070	1.920
Rmerge		0.046	0.516
Rmeas	0.093	0.052	0.618
Rpim	0.048	0.025	0.331
Total number of observations	445240
Number of reflections	136130	3965	21573
<I/σ(I)>	9.4	10.6	1.5
Completeness [%]	88.8	76.5	97.3
Redundancy	3.3	3.6	3.2

Crystallization Conditions

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