5D40

Crystal structure of the 5-selective H176Y mutant of Cytochrome TxtE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-02-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	74.721, 99.207, 105.294
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.206 - 1.510
R-factor	0.1525
Rwork	0.149
R-free	0.21530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tpn
RMSD bond length	0.019
RMSD bond angle	1.859
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.206	38.469	1.590
High resolution limit [Å]	1.150	4.770	1.510
Rmerge		0.044	0.601
Rmeas	0.113
Rpim	0.052	0.022	0.338
Total number of observations	564788	19418	60558
Number of reflections	120407
<I/σ(I)>	8	17.7	2.2
Completeness [%]	97.5	99.2	85.4
Redundancy	4.7	4.7	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	295	25% PEG 3350, 200mM MgCl2, 100mM Bis-Tris pH 5.5