2GHK

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	80.874, 80.874, 75.252
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.860 - 1.999
R-factor	0.19013
Rwork	0.188
R-free	0.23550
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.012
RMSD bond angle	1.290
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]	14.860	2.070
High resolution limit [Å]	1.999	1.999
Rmerge	0.052
Number of reflections	15798
<I/σ(I)>		2.98
Completeness [%]	95.2	95.7
Redundancy	3.7

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