6AI5

Disulfide-free, Zn-directed tetramer of the engineered cyt cb562 variant, C96T/A104AB3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-18
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.9817
Spacegroup name	I 1 2 1
Unit cell lengths	57.562, 76.871, 96.425
Unit cell angles	90.00, 105.84, 90.00

Refinement procedure

Resolution	36.600 - 1.810
R-factor	0.1771
Rwork	0.175
R-free	0.20930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.296
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.440	38.440	1.910
High resolution limit [Å]	1.810	5.720	1.810
Rmerge	0.057	0.045	0.156
Rmeas	0.066	0.036	0.053
Rpim	0.034	0.018	0.027
Number of reflections	36906	1205	5356
<I/σ(I)>	12.9
Completeness [%]	100.0	99.6	100
Redundancy	3.8	3.8	3.8
CC(1/2)	0.996	0.993	0.965

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	12.5% PEG 3350, pH 7.5, 0.2 M MgCl2