5SWS

Crystal Structure of NP2-B17 TCR-H2Db-NP complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-11-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95370
Spacegroup name	P 1 21 1
Unit cell lengths	48.017, 126.942, 80.479
Unit cell angles	90.00, 105.66, 90.00

Refinement procedure

Resolution	30.480 - 2.860
R-factor	0.2329
Rwork	0.231
R-free	0.27370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4huu 1kgc
RMSD bond length	0.007
RMSD bond angle	0.880
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	BUSTER-TNT (2.10.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.100	49.100	3.010
High resolution limit [Å]	2.860	9.040	2.860
Rmerge	0.124	0.029	0.579
Rmeas	0.169	0.073	0.043
Rpim	0.081	0.035	0.022
Total number of observations	90916	2696	13017
Number of reflections	21354
<I/σ(I)>	10.6	38.6	2.3
Completeness [%]	99.0	97.4	97.2
Redundancy	4.3	3.9	4.2
CC(1/2)	0.990	0.998	0.773

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