9JYV

Crystal structure of the PIN1 and fragment 6 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	69.442, 69.442, 79.471
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.120 - 1.800
R-factor	0.2164
Rwork	0.214
R-free	0.23980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.938
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	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.187	0.091	2.783
Rmeas	0.193	0.094	2.900
Rpim	0.044	0.022	0.806
Total number of observations	381097
Number of reflections	20993	1160	1031
<I/σ(I)>	3.2
Completeness [%]	100.0	99.9	100
Redundancy	18.2	17.5	12.6
CC(1/2)	0.992	0.998	0.905

Crystallization Conditions

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