5ZEO

X-ray structure of sperm whale V21C/V66C/F46S myoglobin mutant with an intramolecular disulfide bond

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	2017-11-29
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.988
Spacegroup name	P 21 21 21
Unit cell lengths	39.566, 47.351, 79.111
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.630 - 1.770
Rwork	0.223
R-free	0.26550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hlx
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.630	1.800
High resolution limit [Å]	1.770	1.770
Rmerge	0.157	0.468
Number of reflections	15020	725
<I/σ(I)>	23.05	5.33
Completeness [%]	99.4	97.7
Redundancy	5.6	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		297	0.2M Sodium acetate trihydrate, 0.1M Sodium cacodylate trihydrate pH 6.5, 30%(w/v) Polyethylene glycol 8,000