4XJJ

Extracellular domain of type II Transforming Growth Factor Beta receptor in complex with 2-(2-Hydroxyethyl)NDSB-201

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-23
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	35.170, 40.373, 76.341
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.737 - 1.400
R-factor	0.1545
Rwork	0.153
R-free	0.18530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1m9z
RMSD bond length	0.006
RMSD bond angle	1.091
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.400	30.400	1.450
High resolution limit [Å]	1.400	3.020	1.400
Rmerge	0.062	0.034	0.519
Rmeas	0.064	0.035	0.541
Rpim	0.017	0.009	0.148
Total number of observations	305341
Number of reflections	22047
<I/σ(I)>	7.6
Completeness [%]	99.8	100	97.6
Redundancy	13.8	13.6	11.8
CC(1/2)		1.000	0.954

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	100 mM sodium citrate, 30% PEG 2000