3PXC

Impact of BRCA1 BRCT domain missense substitutions on phospho-peptide recognition: R1699Q

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 12.3.1
Synchrotron site	ALS
Beamline	12.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-08-30
Detector	ADSC QUANTUM 315
Wavelength(s)	1.11584
Spacegroup name	P 61 2 2
Unit cell lengths	114.620, 114.620, 122.110
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.595 - 2.800
R-factor	0.2298
Rwork	0.228
R-free	0.26990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n5o
RMSD bond length	0.008
RMSD bond angle	1.179
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]	20.000	20.000	2.850
High resolution limit [Å]	2.800	4.000	2.800
Number of reflections	12036
<I/σ(I)>	16.6
Completeness [%]	98.8	97.9	99.8
Redundancy	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	0.8M Li2SO4 100mM Tris 5mM CaCl2 10mM NiCl2, VAPOR DIFFUSION, HANGING DROP, temperature 293K