6O33

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	2016-04-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 43 21 2
Unit cell lengths	49.010, 49.010, 137.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.655 - 1.740
R-factor	0.2
Rwork	0.198
R-free	0.23750
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]	34.660	34.660	1.770
High resolution limit [Å]	1.740	4.720	1.740
Rmeas	0.161	0.068	3.320
Rpim	0.045	0.020	0.890
Total number of observations	236222
Number of reflections	18036	1051	864
<I/σ(I)>	10.3	24.5	0.8
Completeness [%]	100.0	100	100
Redundancy	13.1	11.3	13.7

Crystallization Conditions

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