9KXQ

Crystal structure of the PIN1 and fragment 55 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	69.326, 69.326, 79.212
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.060 - 1.690
R-factor	0.2164
Rwork	0.215
R-free	0.23520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.959
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	1.730
High resolution limit [Å]	1.690	4.610	1.700
Rmerge	0.080	0.054	0.744
Rmeas	0.084	0.057	0.782
Rpim	0.026	0.018	0.238
Number of reflections	24931	1363	1207
<I/σ(I)>	6.1
Completeness [%]	100.0	99.9	100
Redundancy	11.1	10.1	10.9
CC(1/2)	0.993	0.998	0.968

Crystallization Conditions

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