6DY4

Fe(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	2017-12-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	35.570, 48.370, 116.721
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.240 - 1.900
R-factor	0.1913
Rwork	0.184
R-free	0.25440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bc5
RMSD bond length	0.010
RMSD bond angle	0.928
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]	37.240	1.956
High resolution limit [Å]	1.900	1.900
Rmerge	0.089	0.330
Number of reflections	16520	1614
<I/σ(I)>	11.4
Completeness [%]	99.7	99.3
Redundancy	5	5
CC(1/2)	0.990	0.923

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	Drop consists of 2 uL of 25% PEG 1500, and 0.1 M Tris (pH 8.5) mixed with 2 uL of 4 mM protein and 2.5 mM Iron(II) Sulfate (Anaerobic crystal growth)