4XQ1

Crystal structure of hemerythrin: L114A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-01-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 6
Unit cell lengths	83.876, 83.876, 31.180
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.450 - 1.400
R-factor	0.158
Rwork	0.156
R-free	0.18600
RMSD bond length	0.030
RMSD bond angle	2.254
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.450	1.450
High resolution limit [Å]	1.400	1.400
Number of reflections	22962
<I/σ(I)>	3.43
Completeness [%]	96.7
Redundancy	11.6

Crystallization Conditions

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