5VCL

Structure of the Qdm peptide bound to Qa-1a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-02-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.12
Spacegroup name	P 21 2 21
Unit cell lengths	67.207, 75.876, 105.211
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.420 - 2.050
R-factor	0.21808
Rwork	0.217
R-free	0.24581
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vj6
RMSD bond length	0.008
RMSD bond angle	1.305
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.420	41.420	2.110
High resolution limit [Å]	2.040	4.390	2.040
Rmerge	0.100	0.037	0.596
Rmeas	0.112	0.042	0.670
Rpim	0.049	0.018	0.298
Number of reflections	34634
<I/σ(I)>	7.1
Completeness [%]	98.8	99.5	93.3
Redundancy	4.9	4.8	4.5
CC(1/2)		0.998	0.824

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	295	5% polyethylene glycol 1000, 40% ethylene glycol, 100 mM HEPES pH 6.5