9KES

Crystal structure of the PIN1 and fragment 28 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	2024-05-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96
Spacegroup name	P 31 2 1
Unit cell lengths	69.378, 69.378, 79.441
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.040 - 1.620
R-factor	0.218
Rwork	0.216
R-free	0.24180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.917
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	1.650
High resolution limit [Å]	1.620	4.400	1.620
Rmerge	0.117	0.060	1.027
Rmeas	0.120	0.062	1.054
Rpim	0.027	0.015	0.237
Total number of observations	568155
Number of reflections	28629	1564	1411
<I/σ(I)>	4.7
Completeness [%]	100.0	99.9	100
Redundancy	19.8	18.2	19.6
CC(1/2)	0.999	0.996	0.926

Crystallization Conditions

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