2GHH

Conformational mobility in the active site of a heme peroxidase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Spacegroup name	P 42 21 2
Unit cell lengths	82.692, 82.692, 74.772
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.860 - 2.013
R-factor	0.18713
Rwork	0.183
R-free	0.25837
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.015
RMSD bond angle	1.457
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.860	2.064
High resolution limit [Å]	2.010	2.010
Rmerge	0.051
Number of reflections	16455
Completeness [%]	97.3	95.9
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	273	0.1 M HEPES, pH 8.3, 2.25 M Lithium Sulphate, VAPOR DIFFUSION, SITTING DROP, temperature 273K