9G0J

Structure of the PRO-PRO endopeptidase (PPEP-3) from Geobacillus thermodenitrificans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-21
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.96770
Spacegroup name	P 41 21 2
Unit cell lengths	126.247, 126.247, 64.043
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.640 - 1.550
R-factor	0.1738
Rwork	0.173
R-free	0.19820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.974
Data reduction software	XDS (Jun 30, 2023 BUILT=20230630)
Data scaling software	XSCALE (Jun 30, 2023 BUILT=20230630)
Phasing software	PHASER (1.21_5207)
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.640	1.590
High resolution limit [Å]	1.550	1.550
Rmerge	0.232	3.790
Rmeas	0.234	4.000
Number of reflections	143852	10626
<I/σ(I)>	9.25
Completeness [%]	100.0
Redundancy	14.2
CC(1/2)	0.998	0.240

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293.15	0.12 M Ethylene Glycols 0.1 M Tris-Bicine pH 8.5 30 % P550MME_P20K