7BIU

XFEL crystal structure of cytochrome c peroxidase compound II

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SACLA BEAMLINE BL2
Synchrotron site	SACLA
Beamline	BL2
Temperature [K]	100
Detector technology	CCD
Collection date	2020-07-02
Detector	RAYONIX MX300-HS
Wavelength(s)	0.82
Spacegroup name	P 21 21 21
Unit cell lengths	50.810, 75.540, 106.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	13.000 - 1.060
Rwork	0.140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cvj
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	PHENIX
Refinement software	SHELX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	13.000	1.070
High resolution limit [Å]	1.060	1.060
Number of reflections	185757	10303
<I/σ(I)>	6.34
Completeness [%]	100.0
Redundancy	377
CC(1/2)	0.970	0.250

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS		277	30 % MPD, 50 mM K phosphate pH 6.0