6MXX

Structure of 53BP1 tandem Tudor domains in complex with small molecule UNC2991

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	P 21 21 21
Unit cell lengths	68.940, 159.430, 181.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.140 - 2.298
R-factor	0.2069
Rwork	0.206
R-free	0.23150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2g3r
RMSD bond length	0.002
RMSD bond angle	0.518
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]	48.140	2.380
High resolution limit [Å]	2.298	2.298
Rmerge	0.077	1.059
Rmeas	0.080	1.147
Rpim	0.021	0.431
Number of reflections	89564	6647
<I/σ(I)>	21.3	1.33
Completeness [%]	97.5	75.25
Redundancy	14	6.7
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	1 M sodium formate; 0.1 M Bis-Tris propane, pH 7.0