6I6G

Dehaloperoxidase B from Amphitrite ornata - complex with 5-bromoindole

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	2017-10-11
Detector	MPCCD
Wavelength(s)	1.24
Spacegroup name	P 21 21 21
Unit cell lengths	61.000, 67.330, 68.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.631 - 1.850
R-factor	0.1679
Rwork	0.167
R-free	0.18910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ixf
RMSD bond length	0.005
RMSD bond angle	0.964
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.631	1.900
High resolution limit [Å]	1.850	1.850
Number of reflections	24840
<I/σ(I)>	12	1.56
Completeness [%]	100.0	100
Redundancy	908
CC(1/2)	1.000	0.650

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	6	277	5.5 mg/ml DHP-B in 20 mM MES pH 6.0 mixed with 35% PEG 4000, 200mM AmSO4 at a ratio of 1:4 in a total volume of 250 microlitres