6MXZ

Structure of 53BP1 Tudor domains in complex with small molecule UNC3474

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-03-23
Detector	ADSC QUANTUM 210
Wavelength(s)	0.6299
Spacegroup name	P 21 21 21
Unit cell lengths	68.665, 160.708, 182.647
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.602 - 2.500
R-factor	0.1931
Rwork	0.191
R-free	0.22270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2g3r
RMSD bond length	0.002
RMSD bond angle	0.531
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	17.602	2.589
High resolution limit [Å]	2.500	2.500
Rmerge	0.045	0.436
Rmeas	0.049	0.476
Rpim	0.020	0.189
Number of reflections	70459	5313
<I/σ(I)>	20.55	2.38
Completeness [%]	97.3	76.38
Redundancy	6	6.1
CC(1/2)	0.999	0.951

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295	2 M sodium formate; 0.1 M bis-tris propane, pH 7.0