7W27

Crystal structure of BEND3-BEN4-DNA complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9778
Spacegroup name	C 2 2 21
Unit cell lengths	51.680, 61.592, 135.881
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.800 - 1.490
R-factor	0.1547
Rwork	0.153
R-free	0.18400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ix7
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.550
High resolution limit [Å]	1.490	3.230	1.500
Rmerge	0.130	0.098	0.929
Rmeas	0.137	0.104	1.012
Rpim	0.043	0.033	0.388
Number of reflections	35876	3797	3513
<I/σ(I)>	5.3
Completeness [%]	99.9	99.9	99.7
Redundancy	9.6	10	6
CC(1/2)		0.987	0.657

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		289	0.1 M BIS-TRIS, pH 6.5, 25% PEG3350