8DGL

Crystal Structure of the RdfS Excisionase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.953
Spacegroup name	P 21 21 21
Unit cell lengths	35.251, 119.204, 123.397
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.870 - 2.450
R-factor	0.2015
Rwork	0.199
R-free	0.24560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	alphafold prediction
Data reduction software	XDS (Nov 1, 2016)
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.870	42.870	2.550
High resolution limit [Å]	2.450	8.830	2.450
Rmerge	0.142	0.107	0.855
Rmeas	0.155	0.117	0.927
Rpim	0.060	0.047	0.354
Total number of observations	132047	2818	14108
Number of reflections	19949	501	2118
<I/σ(I)>	9	16.4	2.4
Completeness [%]	99.4	99.3	94.7
Redundancy	6.6	5.6	6.7
CC(1/2)	0.993	0.988	0.744

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.05 M MES; pH 6.5, 4% w/v PEG 5000 MME, 5% v/v 1-propanol, 0.1 M sodium citrate; RdfS protein at 4.3 mg/mL