6O34

Crystal Structure Analysis of PIN1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 43 21 2
Unit cell lengths	48.951, 48.951, 137.421
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.113 - 1.570
R-factor	0.2056
Rwork	0.203
R-free	0.25130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pin
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.710	68.780	1.600
High resolution limit [Å]	1.570	4.260	1.570
Rmeas	0.286	0.188	10.518
Rpim	0.044	0.030	2.642
Total number of observations		55094	18840
Number of reflections	24333	1410	1161
<I/σ(I)>	11	20	1.4
Completeness [%]	100.0	100	98.1
Redundancy	42	39.1	16.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	100 mM HEPES, pH 7.2, 3.0 M ammonium sulfate