5X1B

CO bound cytochrome c oxidase at 20 nsec 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	2015-06-20
Detector	RAYONIX MX225HE
Wavelength(s)	1.24020
Spacegroup name	P 21 21 21
Unit cell lengths	185.849, 209.485, 179.524
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 2.400
R-factor	0.1843
Rwork	0.182
R-free	0.22960
RMSD bond length	0.013
RMSD bond angle	1.832
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]	14.990	2.440
High resolution limit [Å]	2.400	2.400
Rmerge	0.162	0.413
Number of reflections	266141	10691
<I/σ(I)>	6.28
Completeness [%]	98.2	79.6
Redundancy	63.23	4.61
CC(1/2)	0.958	0.497

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