3AL3

Crystal Structure of TopBP1 BRCT7/8-BACH1 peptide complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-01
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 62 2 2
Unit cell lengths	78.069, 78.069, 136.766
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.900 - 2.150
R-factor	0.1975
Rwork	0.196
R-free	0.23640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3al2
RMSD bond length	0.009
RMSD bond angle	1.258
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.230
High resolution limit [Å]	2.150	4.630	2.150
Rmerge	0.060	0.026	0.526
Number of reflections	14063
<I/σ(I)>	28.987
Completeness [%]	99.9	99.3	100
Redundancy	6.8	6.3	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	Sodium formate, pH 8, vapor diffusion, hanging drop, temperature 298K