4X5X

HLA-DR1 mutant bN82A with covalently linked CLIP106-120(M107W)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-01-13
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	57.821, 86.467, 94.110
Unit cell angles	90.00, 103.96, 90.00

Refinement procedure

Resolution	34.247 - 3.199
R-factor	0.2223
Rwork	0.220
R-free	0.26240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dlh
RMSD bond length	0.002
RMSD bond angle	0.693
Data reduction software	XDS
Data scaling software	Aimless (0.2.17)
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.250	34.250	3.420
High resolution limit [Å]	3.199	9.050	3.200
Rmerge	0.192	0.070	0.473
Total number of observations	45860	1947	8263
Number of reflections	14844
<I/σ(I)>	5.5	12.2	2.5
Completeness [%]	99.1	94.6	99.4
Redundancy	3.1	3	3.1
CC(1/2)	0.974	0.995	0.817

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.2M Sodium nitrate, 20% w/v PEG 3350, 0.1M Bis Tris propane pH 7.5