8OF6

Structure of YtoQ

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97873
Spacegroup name	P 1 2 1
Unit cell lengths	137.340, 70.150, 149.940
Unit cell angles	90.00, 98.91, 90.00

Refinement procedure

Resolution	49.450 - 2.100
R-factor	0.2294
Rwork	0.227
R-free	0.26810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.104
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	9.390	2.150
High resolution limit [Å]	2.100	6.640	2.100
Rmerge	0.201	0.074	2.013
Rmeas	0.212	0.079	2.112
Number of reflections	163135	3476	11909
<I/σ(I)>	9.15
Completeness [%]	98.8
Redundancy	10.3
CC(1/2)	0.996	0.997	0.601

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	0.1 M Tris/HCl pH 8.0 2 M Ammonium sulfate