7DCL

Crystal structure of the Zn-directed tetramer of the engineered cyt cb 562 variant, C96I/A38S AB5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 61 2 2
Unit cell lengths	53.408, 53.408, 251.610
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.530 - 2.450
R-factor	0.2001
Rwork	0.197
R-free	0.25630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qi5
RMSD bond length	0.006
RMSD bond angle	1.352
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.550	50.000	2.490
High resolution limit [Å]	2.450	6.650	2.450
Rmerge		0.097	0.177
Rmeas	0.120	0.099	0.180
Rpim	0.021	0.019	0.029
Total number of observations	296066
Number of reflections	14826	543	400
<I/σ(I)>	88.55
Completeness [%]	99.9	99.8	100
Redundancy	34.2	26.9	37.3
CC(1/2)		0.997	0.994

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	21% Polyethylene glycol (PEG) 400, bis-tris, ammonium acetate