7ADF

SFX structure of dehaloperoxidase B in the ferric form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SACLA BEAMLINE BL2
Synchrotron site	SACLA
Beamline	BL2
Temperature [K]	301
Detector technology	CCD
Collection date	2017-10-12
Detector	MPCCD
Wavelength(s)	1.24
Spacegroup name	P 21 21 21
Unit cell lengths	61.320, 67.910, 68.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.955 - 1.850
R-factor	0.18
Rwork	0.178
R-free	0.21310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 3ixf
Data reduction software	CrystFEL (0.6.3)
Data scaling software	CrystFEL (0.6.3)
Phasing software	REFMAC
Refinement software	PHENIX (1.15.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.900	1.900
High resolution limit [Å]	1.850	1.850
Number of reflections	25114	1226
<I/σ(I)>	10.7
Completeness [%]	100.0	100
Redundancy	486	305
CC(1/2)	1.000	0.670

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	6	278	Batch microcrystallization was used, mixing 30 mg/ml DHP in 20 mM MES pH 6.0 with 40%(w/v) PEG 4000, 200 mM ammonium sulfate in a 1 to 4 ratio in a total volume of 250 to 500 microlitres.