6DY6

Mn(II)-bound structure of the engineered cyt cb562 variant, CH2E

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	2017-07-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	35.720, 49.000, 117.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.634 - 1.800
R-factor	0.2151
Rwork	0.210
R-free	0.26040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bc5
RMSD bond length	0.010
RMSD bond angle	1.029
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.730	1.849
High resolution limit [Å]	1.800	1.800
Rmerge	0.093	0.374
Number of reflections	19742	1931
<I/σ(I)>	12	2.5
Completeness [%]	99.3	99.6
Redundancy	11.1	9.7
CC(1/2)	0.997	0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	Drop consists of 1 uL of 30% PEG 400, 200 mM Ammonium Acetate and 0.1 M Tris (pH 8.5) mixed with 1 uL of 2.5 mM protein and 2 mM Manganese(II) Chloride