6BRJ

DDR1 bound to VX-680

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-09-19
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	P 21 21 21
Unit cell lengths	61.500, 75.400, 77.237
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.111 - 2.231
R-factor	0.1887
Rwork	0.185
R-free	0.22250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bkj
RMSD bond length	0.014
RMSD bond angle	1.042
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.111	2.291
High resolution limit [Å]	2.231	2.231
Rmerge	0.115	0.558
Rmeas	0.119	0.622
Rpim	0.033	0.265
Number of reflections	17935	1645
<I/σ(I)>	24.4
Completeness [%]	99.3	93.04
Redundancy	12.2	4.5
CC(1/2)	0.999	0.794

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	18% PEG 3350 and 0.1 M Bis-Tris pH 5.5