9KXI

Crystal structure of the PIN1 and fragment 31 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	2024-06-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 31 2 1
Unit cell lengths	68.750, 68.750, 78.375
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.410 - 1.770
R-factor	0.2043
Rwork	0.202
R-free	0.22310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.985
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.19_4092: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.410	1.860
High resolution limit [Å]	1.770	1.770
Rmerge	0.085	0.740
Rmeas	0.089	0.778
Rpim	0.028	0.239
Total number of observations	214422	31710
Number of reflections	21317	3072
<I/σ(I)>	15.8	2.7
Completeness [%]	99.4
Redundancy	10.1	10.3
CC(1/2)	0.999	0.957

Crystallization Conditions

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