6F17

Structure of Mb NMH H64V, V68A mutant resting state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	39.592, 47.259, 76.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.162 - 1.450
R-factor	0.1866
Rwork	0.184
R-free	0.21680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1a6k
RMSD bond length	0.010
RMSD bond angle	0.994
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.200	1.470
High resolution limit [Å]	1.450	1.450
Rmerge	0.043	0.571
Number of reflections	25715
<I/σ(I)>	19.3	2.6
Completeness [%]	98.9	96.4
Redundancy	6.2	6.4
CC(1/2)	1.000	0.903

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M SPG buffer at pH 6.8-7.2 containing 28-32%(w/v) PEG1500.