9Q5Z

Human prolyl endopeptidase (PREP) - complex with KT-1-147

This is a non-PDB format compatible entry.

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	2024-04-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97934
Spacegroup name	P 1 21 1
Unit cell lengths	103.534, 66.370, 156.046
Unit cell angles	90.00, 101.98, 90.00

Refinement procedure

Resolution	34.100 - 1.410
Rwork	0.152
R-free	0.18660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.178
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.100))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.100	1.530
High resolution limit [Å]	1.410	1.410
Rmerge	0.083	0.842
Rmeas	0.101	1.000
Rpim	0.056	0.536
Number of reflections	306553	15329
<I/σ(I)>	1.6	1.6
Completeness [%]	93.9	58.8
Redundancy	3.1
CC(1/2)	1.000	0.560

Crystallization Conditions

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