4XPX

Crystal structure of hemerythrin:wild-type

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-20
Detector	RAYONIX MX225HE
Wavelength(s)	1
Spacegroup name	P 6
Unit cell lengths	83.428, 83.428, 30.894
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.080 - 1.030
R-factor	0.15779
Rwork	0.157
R-free	0.16596
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2avk
RMSD bond length	0.028
RMSD bond angle	2.204
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.080	1.070
High resolution limit [Å]	1.030	1.030
Number of reflections	57799
<I/σ(I)>	2.37
Completeness [%]	99.7
Redundancy	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	PEG 400, Ammonium acetate, Hepes