3SR2

Crystal Structure of Human XLF-XRCC4 Complex

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]	90
Detector technology	CCD
Collection date	2011-03-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.116
Spacegroup name	P 65 2 2
Unit cell lengths	110.017, 110.017, 763.680
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	67.436 - 3.971
R-factor	0.3586
Rwork	0.358
R-free	0.36900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2r9a
RMSD bond length	0.018
RMSD bond angle	1.256
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.6.1_357)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.000	70.000	3.970
High resolution limit [Å]	3.900	10.570	3.900
Rmerge	0.131	0.067
Number of reflections	26221
<I/σ(I)>	2.6
Completeness [%]	98.8	94	88.7
Redundancy	23.8	18.6	21.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	303.15	protein combined with equal volumes of 100 mM HEPES, pH 7.8, 13% (w/v) PEG 3350, 300 mM NaCl, 2 mM ADP, 7 mM NaF and 3 mM BeCl) and then dehydrated over 1000 ul of 19% PEG 3350, 300 mM NaCl, 100 mM HEPES, pH7.8 under argon., vapor diffusion, temperature 303.15K