3PXE

Impact of BRCA1 BRCT domain missense substitutions on phospho-peptide recognition: E1836K

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	2009-11-11
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97949
Spacegroup name	C 2 2 21
Unit cell lengths	115.820, 131.050, 180.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.363 - 2.850
R-factor	0.2226
Rwork	0.220
R-free	0.26600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n5o
RMSD bond length	0.007
RMSD bond angle	1.078
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.6.3_473))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.370	44.370	2.900
High resolution limit [Å]	2.850	6.000	2.850
Rmerge	0.058
Number of reflections	31218
<I/σ(I)>	17.8
Completeness [%]	96.1	96.8	73.6
Redundancy	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	50mM MES 0.15M (NH4)2SO4 26% PEG 8000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K