5SWZ

Crystal Structure of NP1-B17 TCR-H2Db-NP complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95370
Spacegroup name	P 21 21 21
Unit cell lengths	92.231, 100.185, 469.456
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.800 - 2.650
R-factor	0.2269
Rwork	0.226
R-free	0.24880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4huu 1kgc
RMSD bond length	0.007
RMSD bond angle	0.950
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	BUSTER (2.10.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.800	2.790
High resolution limit [Å]	2.650	2.650
Rmerge		2.208
Rmeas		0.048
Rpim		0.013
Total number of observations		272722
<I/σ(I)>		2
Completeness [%]		100
Redundancy		14.8
CC(1/2)		0.613

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	17% 3350, 0.2 KNaTartrate, 0.1 BTP 7.5