9JZS

Crystal structure of the PIN1 and fragment 13 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	2024-05-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96
Spacegroup name	P 31 2 1
Unit cell lengths	69.000, 69.000, 80.274
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.930 - 1.910
R-factor	0.2174
Rwork	0.214
R-free	0.24980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.953
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.19_4092: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.930	2.010
High resolution limit [Å]	1.910	1.910
Rmerge	0.203	1.688
Rmeas	0.211	1.760
Rpim	0.058	0.492
Total number of observations	233109	32267
Number of reflections	17705	2532
<I/σ(I)>	11.7	2.1
Completeness [%]	99.9
Redundancy	13.2	12.7
CC(1/2)	0.997	0.779

Crystallization Conditions

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