5XZI

Crystal structure of the Zn-directed tetramer of the engineered cyt cb562 variant, AB5

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	2012-05-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97950
Spacegroup name	F 2 2 2
Unit cell lengths	50.290, 98.000, 99.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.665 - 2.650
R-factor	0.1944
Rwork	0.190
R-free	0.26320
RMSD bond length	0.014
RMSD bond angle	1.659
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.665	26.409	2.790
High resolution limit [Å]	2.650	8.380	2.650
Rmerge		0.066	0.055
Rmeas	0.045	0.077	0.064
Rpim	0.022	0.038	0.032
Total number of observations	12901
Number of reflections	3383
<I/σ(I)>	25.6	8.9	11.1
Completeness [%]	91.5	92.1	82.4
Redundancy	3.8	3.7	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	31.5% 2-methyl-2,4-pentanediol 400, 0.1M HEPES, pH 7.5, 0.2M MgCl2