4DWT

Carbonmonoxy dehaloperoxidase-hemoglobin A structure at 2.05 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-02-22
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	57.910, 67.470, 68.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.000 - 2.050
R-factor	0.20198
Rwork	0.200
R-free	0.23793
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qfk
RMSD bond length	0.008
RMSD bond angle	2.389
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.000	2.102
High resolution limit [Å]	2.050	2.050
Rmerge	0.131	0.666
Number of reflections	16541
<I/σ(I)>	7.9	2.3
Completeness [%]	99.7	98.71
Redundancy	4.8	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.9	277	0.2 M ammonium sulfate, 32% w/v PEG4000, pH 5.9, VAPOR DIFFUSION, HANGING DROP, temperature 277K