9G5J

Structure of the PRO-PRO endopeptidase (PPEP-3) E153A Y189F in complex with substrate peptide Ac-EPLPPPP-NH2 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	2024-04-30
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 21 21 21
Unit cell lengths	73.430, 95.410, 126.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.710 - 2.000
R-factor	0.192
Rwork	0.190
R-free	0.22840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.609
Data reduction software	XDS (Jun 30, 2023 BUILT=20230630)
Data scaling software	XDS (Jun 30, 2023 BUILT=20230630)
Phasing software	PHASER (1.21_5207)
Refinement software	PHENIX ((2.0rc1_5617: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	70.000	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.184	0.042	1.283
Rmeas	0.187	0.046	1.439
Number of reflections	60314	794	4425
<I/σ(I)>	7.65	28.16	1.34
Completeness [%]	98.9	93.3	99.8
Redundancy	4.95	4.5	5.14
CC(1/2)	0.992	0.998	0.362

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	Morpheus E9