9JZ4

Crystal structure of the PIN1 and fragment 9 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	2024-05-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9785
Spacegroup name	P 31 2 1
Unit cell lengths	68.660, 68.660, 79.970
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.870 - 1.820
R-factor	0.229
Rwork	0.225
R-free	0.26900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.073
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MLPHARE
Refinement software	PHENIX ((1.19_4092: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.870	1.870
High resolution limit [Å]	1.820	1.820
Rmerge	0.235	1.800
Rpim	0.078	0.609
Number of reflections	19920	1447
<I/σ(I)>	13.7
Completeness [%]	99.5	100
Redundancy	19.1	19.1
CC(1/2)	0.998	0.460

Crystallization Conditions

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