7EKV

Crystal Structure of human Pin1 complexed with a 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	2021-01-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9785
Spacegroup name	P 31 2 1
Unit cell lengths	68.637, 68.637, 79.813
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.130 - 1.950
R-factor	0.2011
Rwork	0.197
R-free	0.23490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ntp
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.080
Number of reflections	16326	1597
<I/σ(I)>	41.92
Completeness [%]	99.9	99.94
Redundancy	19.2
CC(1/2)		0.988

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