9KX9

Crystal structure of the PIN1 and fragment 35 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 PILATUS3 6M
Wavelength(s)	0.9793
Spacegroup name	P 31 2 1
Unit cell lengths	68.550, 68.550, 79.110
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.480 - 1.620
R-factor	0.2107
Rwork	0.209
R-free	0.23690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.934
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]	47.480	1.660
High resolution limit [Å]	1.620	1.620
Rmerge	0.112	1.991
Rmeas	0.115	2.044
Rpim	0.027	0.458
Total number of observations	521093	40062
Number of reflections	27851	2043
<I/σ(I)>	17.9	1.7
Completeness [%]	99.9
Redundancy	18.7	19.6
CC(1/2)	0.999	0.896

Crystallization Conditions

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