4OFB

Crystal structure of human BRCA1 BRCT in complex with nonphosphopeptide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-13
Detector	RAYONIX MX300HE
Wavelength(s)	0.97950
Spacegroup name	P 41
Unit cell lengths	37.811, 37.811, 175.993
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.811 - 3.050
R-factor	0.2118
Rwork	0.210
R-free	0.23750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.055
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.2)
Refinement software	PHENIX (1.8.3_1479)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.811	1000.000	3.160
High resolution limit [Å]	3.050	6.570	3.050
Rmerge	0.135	0.035	0.639
Number of reflections	4741
<I/σ(I)>	7.2
Completeness [%]	99.9	99.2	100
Redundancy	4.3	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.1M Sodium Cacodylate, 0.1M Magnesium Acetate,24% PEG6000, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K