9T6W

Higher-dose (260.0 kGy) structure of horse-heart myoglobin at room temperature

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM07
Synchrotron site	ESRF
Beamline	BM07
Temperature [K]	293
Detector technology	PIXEL
Collection date	2024-06-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	29.187, 35.782, 125.114
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.426 - 1.710
Rwork	0.171
R-free	0.19640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.709
Data reduction software	XDS (BUILT 20230630)
Data scaling software	Aimless (0.7.15)
Phasing software	REFMAC (5.8.0430)
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.284	1.743
High resolution limit [Å]	1.713	1.713
Rmerge	0.014	1.991
Rmeas	0.178	2.634
Rpim	0.049	0.721
Number of reflections	14687	677
<I/σ(I)>	7.9	0.9
Completeness [%]	99.3	99.2
Redundancy	13	13
CC(1/2)	0.998	0.699

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.4	293	3.5 M ammonium sulphate, 0.1 M Tris-HCl pH 7.4