7AFS

The structure of Artemis variant D37A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-17
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976
Spacegroup name	P 1
Unit cell lengths	35.909, 48.062, 48.207
Unit cell angles	82.89, 76.43, 86.38

Refinement procedure

Resolution	47.660 - 1.700
R-factor	0.1874
Rwork	0.186
R-free	0.21610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6tt5
RMSD bond length	0.008
RMSD bond angle	1.306
Data reduction software	DIALS
Data scaling software	Aimless (0.5.28)
Phasing software	PHASER (2.8.2)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.660	35.350	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.053	0.037	0.532
Total number of observations		834	6510
Number of reflections	33287	225	1739
<I/σ(I)>	11.7	36.6	2.2
Completeness [%]	97.3	98.7	96
Redundancy	3.6	3.7	3.7
CC(1/2)	0.998	0.994	0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277.15	0.2 M Ammonium Acetate, 0.1 M Bis-TRIS pH 5.5, 25% PEG 3350