9XZZ

Human prolyl endopeptidase (PREP) - complex with KYP2047

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97934
Spacegroup name	P 1 21 1
Unit cell lengths	103.582, 66.227, 156.431
Unit cell angles	90.00, 102.19, 90.00

Refinement procedure

Resolution	34.500 - 1.580
Rwork	0.150
R-free	0.20010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	2.361
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.100))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.500	1.780
High resolution limit [Å]	1.580	1.580
Rmerge	0.125	0.754
Rmeas	0.151	0.925
Rpim	0.083	0.527
Number of reflections	189386	11142
<I/σ(I)>	5.4	1.5
Completeness [%]	89.9
Redundancy	3.1
CC(1/2)	0.990	0.450

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	in 25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5