9T6X

Higher-dose (676.8 kGy) structure of horse-heart myoglobin at cryogenic temperature

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM07
Synchrotron site	ESRF
Beamline	BM07
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	28.484, 35.101, 123.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.757 - 1.100
Rwork	0.163
R-free	0.20080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.934
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]	27.743	1.122
High resolution limit [Å]	1.103	1.103
Rmerge	0.161	3.848
Rmeas	0.194	3.072
Rpim	0.076	1.209
Number of reflections	50652	2446
<I/σ(I)>	4.9	0.6
Completeness [%]	99.9	99.8
Redundancy	6.4	6.2
CC(1/2)	0.995	0.334

Crystallization Conditions

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