5OW1

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	2014-10-30
Detector	RIGAKU SATURN A200
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	52.660, 64.410, 100.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.260 - 2.050
R-factor	0.1816
Rwork	0.180
R-free	0.21150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bv5
RMSD bond length	0.010
RMSD bond angle	1.010
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]	64.410	64.410	2.110
High resolution limit [Å]	2.050	8.940	2.050
Rmerge	0.117	0.025	0.531
Rmeas	0.126	0.027	0.574
Rpim	0.047	0.011	0.216
Total number of observations		1769	11794
Number of reflections	22086	321	1703
<I/σ(I)>	17.5	60.1	4.3
Completeness [%]	100.0	98.4	100
Redundancy	7	5.5	6.9
CC(1/2)	0.998	0.999	0.902

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