5AZR

Crystal structure of aqua-cobalt(III) tetradehydrocorrin in the heme pocket of horse heart myoglobin

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	2012-10-16
Detector	RAYONIX MX225HE
Wavelength(s)	0.90000
Spacegroup name	P 1 21 1
Unit cell lengths	34.786, 28.837, 63.324
Unit cell angles	90.00, 106.17, 90.00

Refinement procedure

Resolution	50.000 - 1.200
R-factor	0.12365
Rwork	0.121
R-free	0.16824
RMSD bond length	0.033
RMSD bond angle	3.248
Data reduction software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.240
High resolution limit [Å]	1.200	1.200
Rmerge	0.058
Number of reflections	37167
<I/σ(I)>	20.4
Completeness [%]	97.6	97.5
Redundancy	3.66

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	298	ammonium sulfate, Tris-HCl, trehalose