9P1F

Myoglobin variant RR22 in complex with imidazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97001
Spacegroup name	P 6
Unit cell lengths	90.086, 90.086, 45.167
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.010 - 1.100
R-factor	0.1231
Rwork	0.122
R-free	0.13960
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.062
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	Aimless (0.7.8)
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.090	1.120
High resolution limit [Å]	1.100	1.100
Rmerge	0.084	0.315
Rpim	0.028	0.198
Number of reflections	162182	3691
<I/σ(I)>	12.5
Completeness [%]	99.2
Redundancy	8.7	3.3
CC(1/2)	0.998	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	20 mM Tris-HCl pH 8.8, 0.1 mM EDTA, 2.3 M Ammonium Sulfate