8XBJ

The X-ray structure of F46C myoglobin with a covalently linked Ni-complex

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	2023-10-01
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	39.827, 49.215, 76.748
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.700 - 1.550
R-factor	0.1765
Rwork	0.176
R-free	0.18320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.690
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	1.610
High resolution limit [Å]	1.550	1.550
Rmerge	0.050	0.344
Rpim	0.015
Number of reflections	43116	2212
<I/σ(I)>	31.63	6.39
Completeness [%]	99.9	99.86
Redundancy	11.9	9.3
CC(1/2)	0.999	0.973

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 8000