9KXL

Crystal structure of the PIN1 and fragment 56 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 PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 31 2 1
Unit cell lengths	69.060, 69.060, 78.840
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.650 - 1.700
R-factor	0.2413
Rwork	0.239
R-free	0.26480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.284
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]	47.650	1.740
High resolution limit [Å]	1.700	1.700
Rmerge	0.100	2.335
Rmeas	0.103	2.399
Rpim	0.024	0.547
Total number of observations	443392	33969
Number of reflections	24038	1788
<I/σ(I)>	19	1.5
Completeness [%]	98.3
Redundancy	18.4	19
CC(1/2)	0.999	0.756

Crystallization Conditions

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