6DYB

Metal-free structure of the engineered cyt cb562 variant, CH3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-3
Synchrotron site	SSRL
Beamline	BL9-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.73
Spacegroup name	P 61 2 2
Unit cell lengths	73.008, 73.008, 143.994
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.230 - 2.750
R-factor	0.2347
Rwork	0.226
R-free	0.30920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bc5
RMSD bond length	0.010
RMSD bond angle	1.205
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.230	2.962
High resolution limit [Å]	2.750	2.750
Rmerge	0.074	0.463
Number of reflections	6426	610
<I/σ(I)>	26	6
Completeness [%]	99.8	99.7
Redundancy	16.5	13
CC(1/2)	0.990	0.962

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	Drop consists of 1 uL of 30% PEG 400, 200 mM calcium chloride and 0.1 M Hepes (pH 7.5) mixed with 1 uL of 2.5 mM protein