6RA6

Ferric murine neuroglobin Gly-loop44-47/F106A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-21
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1
Spacegroup name	P 31 2 1
Unit cell lengths	74.587, 74.587, 77.091
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.320 - 2.300
R-factor	0.17298
Rwork	0.171
R-free	0.21855
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6h6i
RMSD bond length	0.010
RMSD bond angle	1.629
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.320	2.490
High resolution limit [Å]	2.300	2.300
Rmerge	0.114
Rmeas	0.120
Number of reflections	10869	3693
<I/σ(I)>	17.35	2.34
Completeness [%]	100.0	100
Redundancy	11.4	11.31
CC(1/2)	0.999	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	1.8 M ammonium sulfate, 0.1 M Tris pH 8.5, 1% PEG1000