8ZLR

SFX structure of CraCRY in the semiquinone state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SACLA BEAMLINE BL2
Synchrotron site	SACLA
Beamline	BL2
Temperature [K]	293
Detector technology	CCD
Collection date	2018-10-25
Detector	MPCCD
Wavelength(s)	1.24
Spacegroup name	P 21 21 21
Unit cell lengths	50.590, 65.980, 148.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.830 - 2.150
R-factor	0.1823
Rwork	0.180
R-free	0.21970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6fn3
RMSD bond length	0.005
RMSD bond angle	0.629
Data reduction software	CrystFEL
Data scaling software	pointless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.830	2.170
High resolution limit [Å]	2.130	2.130
Number of reflections	29512	1688
<I/σ(I)>	6.911	1.58
Completeness [%]	99.9	100
Redundancy	450	70
CC(1/2)	0.998	0.535

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	5.6	277	0.1 M MES, pH 5.6 (w/v) PEG 4000