6KRC

An X-ray structure of ferric F43Y/F46S sperm whale myoglobin

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	2017-11-18
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	39.776, 48.378, 78.674
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.720 - 1.390
R-factor	0.1361
Rwork	0.134
R-free	0.17270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xkv
RMSD bond length	0.009
RMSD bond angle	2.804
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	1.420
High resolution limit [Å]	1.390	1.390
Rmerge	0.107	0.762
Rpim	0.049	0.482
Number of reflections	31430	2147
<I/σ(I)>	14.7	1.5
Completeness [%]	99.7	96.4
Redundancy	4.6	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% PEG8000, 0.1 M NaAc, 0.1 M MES pH 6.5