6MWE

CRYSTAL STRUCTURE OF TIE2 IN COMPLEX WITH DECIPERA COMPOUND DP1919

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-01-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9774
Spacegroup name	P 41
Unit cell lengths	63.810, 63.810, 177.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.120 - 2.050
R-factor	0.149
Rwork	0.148
R-free	0.16600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oo8
RMSD bond length	0.014
RMSD bond angle	1.335
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.120	2.120
High resolution limit [Å]	2.050	2.050
Rmerge	0.051	0.478
Rmeas	0.061	0.017
Number of reflections	44133	484
<I/σ(I)>	18.43	2.81
Completeness [%]	99.5	99.8
Redundancy	3.183	3.308
CC(1/2)	0.999	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	290	JCSG+ screen e4: 1.26M ammonium sulphate: 200mM lithium sulphate, 100mM Tris pH 8.5: cryo: 25% EG in 3 steps