7DDT

Ancestral myoglobin aMbSe of Enaliarctos relative (imidazol ligand)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-24
Detector	DECTRIS EIGER2 X 4M
Wavelength(s)	1.0000
Spacegroup name	P 31 2 1
Unit cell lengths	115.360, 115.360, 35.000
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.900
R-factor	0.1915
Rwork	0.188
R-free	0.25810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5yce
RMSD bond length	0.016
RMSD bond angle	1.780
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHENIX (1.17rc5_3630)
Refinement software	PHENIX (1.17rc5_3630)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	3.060
High resolution limit [Å]	2.900	2.900
Rmerge	0.051	0.159
Number of reflections	6086	874
<I/σ(I)>	15.3
Completeness [%]	99.7
Redundancy	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	2.5M AmSO4, 80mM di-Sodium tartrate, 4% (v/v) methanol, 20mM sodium malonate dibasic monohydrate, 30mM boric acid, 35mM imidazole, pH 9.0