4U6P

Structural mechanism of error-free bypass of major benzo[a]pyrene adduct by human polymerase kappa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	110
Detector technology	CCD
Collection date	2012-05-10
Detector	RAYONIX MX-300
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	66.150, 129.286, 167.713
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.233 - 2.593
R-factor	0.2011
Rwork	0.200
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oh2
RMSD bond length	0.008
RMSD bond angle	1.180
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.233	2.610
High resolution limit [Å]	2.480	2.480
Rmerge	0.059	0.535
Number of reflections	50663
<I/σ(I)>	18	2.2
Completeness [%]	96.5	89.5
Redundancy	5.5	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295.15	PEG 400 and potassium acetate