5D3U

Crystal structure of the 5-selective H176F 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	74.795, 99.351, 105.499
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.328 - 1.450
R-factor	0.1905
Rwork	0.187
R-free	0.25130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tpn
RMSD bond length	0.020
RMSD bond angle	1.875
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]	72.328	36.164	1.530
High resolution limit [Å]	1.152	4.590	1.450
Rmerge		0.038	1.226
Rmeas	0.158
Rpim	0.072	0.019	0.637
Total number of observations	654153	21410	93991
Number of reflections	136577
<I/σ(I)>	7.2	21.9	1.5
Completeness [%]	98.1	97.6	97.5
Redundancy	4.8	4.6	4.8

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