9JYP

Crystal structure of the PIN1 and fragment 3 complex

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL18U
Synchrotron site	NFPSS
Beamline	BL18U
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96
Spacegroup name	P 31 2 1
Unit cell lengths	69.668, 69.668, 79.223
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.190 - 1.600
R-factor	0.1892
Rwork	0.187
R-free	0.21610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.973
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.19_4092: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.141	0.070	1.951
Rmeas	0.145	0.073	2.019
Rpim	0.033	0.017	0.513
Total number of observations	567077
Number of reflections	29763	1619	1456
<I/σ(I)>	4.9
Completeness [%]	100.0	99.9	100
Redundancy	19.1	18	15.3
CC(1/2)	0.996	0.998	0.900

Crystallization Conditions

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