6Z4T

sperm whale myoglobin mutant (H64V V64A) bearing the non-canonical amino acid 2-Amino-3-(thiazol-5-yl)propanoic acid as axial heme ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-29
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.000023
Spacegroup name	P 21 21 21
Unit cell lengths	40.009, 47.327, 76.897
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.310 - 1.230
R-factor	0.1519
Rwork	0.150
R-free	0.18750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6g5t
RMSD bond length	0.006
RMSD bond angle	0.885
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX (1.16_3549)
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.300
High resolution limit [Å]	1.230	1.230
Number of reflections	77274	9194
<I/σ(I)>	12.22
Completeness [%]	94.2
Redundancy	3.09
CC(1/2)	0.999	0.382

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M SPG 28-32% PEG 1500 180 nL protein 10mg/mL + 20 nL seed 100 nL well solution