7BI1

XFEL crystal structure of soybean ascorbate 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	2018-04-03
Detector	RAYONIX MX300-HS
Wavelength(s)	1.24
Spacegroup name	P 42 21 2
Unit cell lengths	81.935, 81.935, 75.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.000 - 1.500
Rwork	0.140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jpr
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	PHENIX
Refinement software	SHELX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.000	1.510
High resolution limit [Å]	1.500	1.500
Number of reflections	41508	8746
<I/σ(I)>	11.2
Completeness [%]	100.0
Redundancy	662
CC(1/2)	0.980	0.860

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2.25 M Lithium sulfate, 0.1 M HEPES pH 8.3 - 8.9