6F19

Structure of Mb NMH H64V, V68A mutant complex with EDA incubated at room temperature for 5 min

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	39.810, 47.770, 77.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.650 - 1.895
R-factor	0.1841
Rwork	0.178
R-free	0.23290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1a6k
RMSD bond length	0.015
RMSD bond angle	1.337
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]	50.000	2.010
High resolution limit [Å]	1.895	1.895
Rmerge	0.067	0.330
Number of reflections	11935
<I/σ(I)>	15.6	4.5
Completeness [%]	97.6	93.3
Redundancy	7.4	6.6
CC(1/2)	0.998	0.934

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.