9KXG

Crystal structure of the PIN1 and fragment 41 complex.

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 PILATUS3 6M
Wavelength(s)	0.9793
Spacegroup name	P 31 2 1
Unit cell lengths	69.290, 69.290, 78.580
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.690 - 1.580
R-factor	0.2107
Rwork	0.209
R-free	0.23030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.986
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]	47.690	1.620
High resolution limit [Å]	1.580	1.580
Rmerge	0.107	2.659
Rmeas	0.110	2.727
Rpim	0.025	0.601
Total number of observations	569693	43882
Number of reflections	30118	2205
<I/σ(I)>	15.5	1.6
Completeness [%]	99.2
Redundancy	18.9	19.9
CC(1/2)	0.999	0.788

Crystallization Conditions

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