9KEY

Crystal structure of the PIN1 and fragment 30 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	69.350, 69.350, 79.166
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.050 - 2.490
R-factor	0.2275
Rwork	0.221
R-free	0.28690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.994
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	2.540
High resolution limit [Å]	2.490	6.780	2.500
Rmerge	0.324	0.118	1.656
Rmeas	0.333	0.122	1.700
Rpim	0.076	0.030	0.382
Number of reflections	8015	459	377
<I/σ(I)>	3.4
Completeness [%]	100.0	99.8	100
Redundancy	19.1	15.7	19.7
CC(1/2)	0.988	0.997	0.951

Crystallization Conditions

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