6KRF

An X-ray structure of ferric F43Y/F46S sperm whale myoglobin in complex with guaiacol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.980
Spacegroup name	P 21 21 21
Unit cell lengths	39.794, 48.558, 78.595
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.780 - 1.860
R-factor	0.1736
Rwork	0.172
R-free	0.20520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5iks
RMSD bond length	0.011
RMSD bond angle	2.712
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.910
High resolution limit [Å]	1.860	1.860
Rmerge	0.116	0.793
Rpim	0.048	0.427
Number of reflections	13245	884
<I/σ(I)>	19.21	2.19
Completeness [%]	99.8
Redundancy	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M Sodium acetate trihydrate, 0.1 M Sodium cacodylate trihydrate pH 6.5, 30% w/v Polyethylene glycol 8,000