5YL3

Crystal structure of horse heart myoglobin reconstituted with manganese porphycene in resting state at pH 8.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-10
Detector	RIGAKU SATURN A200
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	34.575, 28.706, 62.702
Unit cell angles	90.00, 106.15, 90.00

Refinement procedure

Resolution	30.000 - 1.500
R-factor	0.1704
Rwork	0.168
R-free	0.20770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wi8
RMSD bond length	0.016
RMSD bond angle	2.947
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.530
High resolution limit [Å]	1.500	4.070	1.500
Rmerge	0.073	0.040	0.526
Rmeas	0.078	0.043	0.584
Rpim	0.029	0.016	0.249
Total number of observations	135739
Number of reflections	19335	1019	884
<I/σ(I)>	11.1
Completeness [%]	99.6	98.5	93.8
Redundancy	7	6.8	5
CC(1/2)		0.998	0.851

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	Hanging drop containing 1.5 M ammonium sulfate, 5 mg/mL of protein, 50 mM Tris-HCl and 5 mM potassium phosphate at pH 8.5 was equilibrated with the reserver solution containing 3.0 M ammonium sulfate and 100 mM Tris-HCl buffer at pH 8.5