5OVX

X-Ray Characterization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-20
Detector	RIGAKU SATURN A200
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	52.117, 64.124, 100.338
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.850 - 2.100
R-factor	0.197
Rwork	0.195
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bv5
RMSD bond length	0.010
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	Aimless (0.2.8)
Phasing software	PHASER
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.340	100.340	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.102	0.026	0.511
Rmeas	0.111	0.029	0.552
Rpim	0.042	0.012	0.209
Total number of observations	141734
Number of reflections	20322	322	1644
<I/σ(I)>	18.7
Completeness [%]	100.0	98.7	100
Redundancy	7	5.6	7
CC(1/2)	0.998	0.999	0.895

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	26-28% PEG3350, 0.1M Bis-Tris pH5.5, 0.2M Lithium sulfate