9KEC

Crystal structure of the PIN1 and fragment 25 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	2024-05-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96
Spacegroup name	P 31 2 1
Unit cell lengths	69.431, 69.431, 79.191
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.060 - 1.680
R-factor	0.1963
Rwork	0.194
R-free	0.22130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.987
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	1.710
High resolution limit [Å]	1.680	4.560	1.680
Rmerge	0.123	0.067	0.932
Rmeas	0.126	0.069	0.964
Rpim	0.029	0.016	0.242
Total number of observations	499610
Number of reflections	25787	1412	1256
<I/σ(I)>	4.3
Completeness [%]	100.0	99.9	100
Redundancy	19.4	18	15
CC(1/2)	0.996	0.998	0.924

Crystallization Conditions

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