4JAC

Dehaloperoxidase-Hemoglobin T56S

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-07-29
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	57.453, 67.503, 68.925
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.903 - 1.934
R-factor	0.1852
Rwork	0.182
R-free	0.24270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.057
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	17.903	2.170	1.960
High resolution limit [Å]	1.934	2.120	1.934
Number of reflections	19059
Completeness [%]	92.5	95.5	74.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	Crystals obtained after seeding from crystals grown in 0.2 M ammonium sulfate and 28% PEG 4000, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K