9KE5

Crystal structure of the PIN1 and fragment 16 complex.

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL19U1
Synchrotron site	NFPSS
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 31 2 1
Unit cell lengths	69.150, 69.150, 80.430
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	26.220 - 2.050
R-factor	0.2216
Rwork	0.218
R-free	0.24940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.901
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.19_4092: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.220	2.100
High resolution limit [Å]	2.050	2.050
Rpim	0.135
Number of reflections	19758	14369
<I/σ(I)>	9.8
Completeness [%]	100.0
Redundancy	13.1
CC(1/2)	0.995	0.502

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		277	2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400