3X16

Crystal structure of the catalase-peroxidase KatG W78F mutant from Synechococcus elongatus PCC7942

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL38B1
Synchrotron site	SPring-8
Beamline	BL38B1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-28
Detector	RAYONIX MX225HE
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	108.254, 108.254, 203.225
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.330 - 2.650
R-factor	0.1995
Rwork	0.197
R-free	0.25380
RMSD bond length	0.017
RMSD bond angle	1.917
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.740
High resolution limit [Å]	2.650	5.710	2.650
Rmerge	0.162	0.116	0.491
Rmeas		0.121	0.513
Rpim		0.032	0.143
Number of reflections	35801
<I/σ(I)>	12.4
Completeness [%]	99.8	99.5	99.4
Redundancy	12	14.4	11.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.3	277	4.3M Sodium formate, 0.1M sodium citrate, pH 6.3, VAPOR DIFFUSION, HANGING DROP, temperature 277K