8J4L

X-ray crystal structure of F46C myoglobin with a covalently linked triazole group

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-16
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	39.928, 50.130, 76.208
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.230 - 1.450
R-factor	0.1592
Rwork	0.157
R-free	0.20070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	3.082
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX (1.18.1_3865)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.500
High resolution limit [Å]	1.450	1.450
Rmerge	0.091	0.344
Rpim	0.031	0.153
Number of reflections	27514	2442
<I/σ(I)>	14.48	3.76
Completeness [%]	98.8	89.35
Redundancy	8.9
CC(1/2)	0.998	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG8000