9JYT

Crystal structure of the PIN1 and fragment 1 complex.

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL18U
Synchrotron site	NFPSS
Beamline	BL18U
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96
Spacegroup name	P 31 2 1
Unit cell lengths	68.885, 68.885, 79.391
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.830 - 1.850
R-factor	0.2013
Rwork	0.198
R-free	0.23260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.919
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.19_4092: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.880
High resolution limit [Å]	1.850	5.020	1.850
Rmerge	0.125	0.064	1.036
Rmeas	0.129	0.066	1.064
Rpim	0.029	0.015	0.238
Number of reflections	19036	1046	929
<I/σ(I)>	4.3
Completeness [%]	100.0	99.9	100
Redundancy	19.8	17.7	19.7
CC(1/2)	1.000	0.999	0.971

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		277	2.2M AMMONIUM SULPHATE, 0.1M HEPES BUFFER, 1% PEG 400,