9KE7

Crystal structure of the PIN1 and fragment 23 complex.

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96
Spacegroup name	P 31 2 1
Unit cell lengths	69.120, 69.120, 79.574
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.010 - 1.680
R-factor	0.2085
Rwork	0.207
R-free	0.22680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.827
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	0.141	0.080	1.395
Rmeas	0.145	0.082	1.433
Rpim	0.034	0.020	0.328
Total number of observations	491070
Number of reflections	25477	1392	1240
<I/σ(I)>	4.7
Completeness [%]	100.0	99.8	100
Redundancy	19.3	17.7	19
CC(1/2)	0.999	0.998	0.958

Crystallization Conditions

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