6DUN

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	2015-10-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	117.270, 36.210, 51.590
Unit cell angles	90.00, 100.75, 90.00

Refinement procedure

Resolution	50.685 - 1.590
R-factor	0.1545
Rwork	0.152
R-free	0.19870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pin
RMSD bond length	0.006
RMSD bond angle	0.768
Data reduction software	XDS
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.685	50.680	1.630
High resolution limit [Å]	1.590	7.110	1.590
Rmerge	0.081	0.034	1.025
Number of reflections	28643
<I/σ(I)>	8.93
Completeness [%]	98.9	97.5	98.7
Redundancy	3	2.8	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	2 M ammonium citrate, pH 6.5