7RCI

Crystal Structure of a PMS2 VUS with Substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.03317
Spacegroup name	P 21 21 21
Unit cell lengths	75.059, 75.551, 135.663
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.470 - 2.120
R-factor	0.2286
Rwork	0.223
R-free	0.24810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h7s
RMSD bond length	0.002
RMSD bond angle	0.458
Data reduction software	SAINT
Data scaling software	SADABS
Phasing software	PHASER
Refinement software	PHENIX (V1.19)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.470	2.196
High resolution limit [Å]	2.120	2.120
Rmerge	0.101	0.750
Rmeas	0.111	0.815
Rpim	0.044	0.315
Number of reflections	44441	4365
<I/σ(I)>	8.63	1.73
Completeness [%]	99.8	99.77
Redundancy	6.5	6.5
CC(1/2)	0.996	0.776

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	289.15	1:1 7.5 mg/mL protein with 8% v/v Tacsimate, pH 5.8, 25% w/v PEG3350