5X19

CO bound cytochrome c oxidase at 100 micro sec after pump laser irradiation to release CO from O2 reduction center

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SACLA BEAMLINE BL3
Synchrotron site	SACLA
Beamline	BL3
Temperature [K]	277
Detector technology	CCD
Collection date	2015-10-12
Detector	RAYONIX MX225HE
Wavelength(s)	1.23970
Spacegroup name	P 21 21 21
Unit cell lengths	185.034, 208.846, 178.046
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.200
R-factor	0.1749
Rwork	0.173
R-free	0.20970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ag1
RMSD bond length	0.016
RMSD bond angle	1.975
Data scaling software	cctbx.prime
Phasing software	REFMAC (5.8.0048)
Refinement software	REFMAC (5.8.0048)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.168	0.381
Number of reflections	336147	15196
<I/σ(I)>	11.78
Completeness [%]	96.9	88.4
Redundancy	70.89	5.72
CC(1/2)	0.943	0.591

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	6.8	277	40 mM sodium phosphate, 0.2% decyl maltoside, 2% ethylene glycol, PEG 4000