5WET

Crystal Structure of H2-Dd with disulfide-linked 6mer peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	277
Detector technology	CCD
Collection date	2016-06-12
Detector	RAYONIX MX300-HS
Wavelength(s)	1.033
Spacegroup name	P 1 21 1
Unit cell lengths	47.324, 63.171, 91.558
Unit cell angles	90.00, 106.46, 90.00

Refinement procedure

Resolution	36.859 - 2.640
R-factor	0.1925
Rwork	0.190
R-free	0.24310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.628
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.880	2.730
High resolution limit [Å]	2.640	2.640
Rmerge	0.117	0.367
Rpim	0.066	0.190
Number of reflections	15348	1513
<I/σ(I)>	7.49	3.9
Completeness [%]	100.0	100
Redundancy	7.7	3.7
CC(1/2)	0.994	0.596

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	10-15% PEG 20000, 0.1M MES