5UTD

Sperm whale myoglobin V68A/I107Y with nitrite

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-06-19
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	34.840, 29.260, 64.060
Unit cell angles	90.00, 105.76, 90.00

Refinement procedure

Resolution	26.600 - 1.780
R-factor	0.1785
Rwork	0.175
R-free	0.24670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	2.032
Data scaling software	SCALA (3.3.20)
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.652	26.581	1.870
High resolution limit [Å]	1.780	5.610	1.780
Rmerge		0.015	0.123
Rmeas	0.056	0.032	0.183
Rpim	0.034	0.019	0.117
Total number of observations	23849
Number of reflections	10695
<I/σ(I)>	14.7	28.6	5.1
Completeness [%]	87.4	71.3	91.7
Redundancy	2.2	2.4	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	0.1 M Tris-HCl, 1 mM EDTA, pH 7.4 2.56 M Ammonium Sulfate