7MZ4

Structure of human DNA polymerase beta complexed with 3-deaza-3-methyladenine (3dMeA) in the template base paired with incoming dTTP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97648
Spacegroup name	P 1 21 1
Unit cell lengths	54.706, 80.183, 54.927
Unit cell angles	90.00, 108.64, 90.00

Refinement procedure

Resolution	20.088 - 2.076
R-factor	0.2189
Rwork	0.216
R-free	0.26980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bpx
RMSD bond length	0.004
RMSD bond angle	1.130
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.090	10.000	2.100
High resolution limit [Å]	2.060	5.550	2.060
Rmerge	0.094	0.042	0.396
Number of reflections	27007	1401	1369
<I/σ(I)>	7.7
Completeness [%]	100.0	100	100
Redundancy	5.3	5.5	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	14 to 23% PEG3400, and 350 mM sodium acetate in 50 mM imidazole (pH 7.5)