9KEZ

Crystal structure of the PIN1 and fragment 31 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	2024-05-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 31 2 1
Unit cell lengths	69.169, 69.169, 78.843
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.700 - 1.950
R-factor	0.214
Rwork	0.210
R-free	0.24690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.062
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]	47.700	2.050
High resolution limit [Å]	1.950	1.950
Rmerge	0.082	0.642
Rmeas	0.087	0.680
Rpim	0.028	0.221
Total number of observations	140884	17500
Number of reflections	14556	1874
<I/σ(I)>	19.3	4.3
Completeness [%]	88.5
Redundancy	9.7	9.3
CC(1/2)	0.999	0.953

Crystallization Conditions

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