7EFX

Crystal Structure of human PIN1 complexed with covalent inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9785
Spacegroup name	P 31 2 1
Unit cell lengths	68.170, 68.170, 79.493
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.970 - 2.410
Rwork	0.223
R-free	0.27620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ntp
Data reduction software	HKL-3000
Data scaling software	Aimless
Phasing software	PHENIX (1.17_3660)
Refinement software	PHENIX (1.12)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.400	2.500
High resolution limit [Å]	2.410	2.410
Rmerge	0.071	0.235
Rmeas		0.267
Rpim		0.125
Number of reflections	8646	883
<I/σ(I)>	20.8
Completeness [%]	99.8
Redundancy	9.3
CC(1/2)	0.998	0.977

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	277.15	2M Ammonium Sulfate, 1% PEG400, 100mM HEPES, pH 7.5