6M14

Crystal Structure of the BARD1 BRCT Mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-03-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	57.850, 75.254, 116.824
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.754 - 1.880
R-factor	0.170982188006
Rwork	0.170
R-free	0.19754
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nte
RMSD bond length	0.011
RMSD bond angle	1.109
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.754	27.754	1.950
High resolution limit [Å]	1.880	4.050	1.880
Rmerge	0.034	0.026	0.235
Rmeas	0.036	0.029	0.252
Rpim	0.014	0.011	0.092
Number of reflections	41860	4423	4091
<I/σ(I)>	21.1
Completeness [%]	99.1	98.4	98.6
Redundancy	7.2	6.6	7.4
CC(1/2)		0.998	0.976

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	0.1 M MES pH 6.5, 0.2 M ammonium sulfate,22% PEG 5000