5AZQ

Crystal structure of cyano-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	2012-11-05
Detector	RAYONIX MX225HE
Wavelength(s)	0.90000
Spacegroup name	P 1 21 1
Unit cell lengths	34.774, 28.808, 63.258
Unit cell angles	90.00, 105.64, 90.00

Refinement procedure

Resolution	50.000 - 1.400
R-factor	0.13147
Rwork	0.128
R-free	0.18931
RMSD bond length	0.027
RMSD bond angle	3.070
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	1.450
High resolution limit [Å]	1.400	1.400
Number of reflections	23585
<I/σ(I)>	22.6	2.4
Completeness [%]	97.8	95.5
Redundancy	3.61

Crystallization Conditions

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