4F5N

Open ternary complex of R283K DNA polymerase beta with a metal free dCTP analog

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2011-09-26
Detector	RIGAKU SATURN 92
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	54.322, 79.181, 54.857
Unit cell angles	90.00, 105.53, 90.00

Refinement procedure

Resolution	22.098 - 1.800
R-factor	0.1903
Rwork	0.187
R-free	0.21960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ISB.pdb
RMSD bond length	0.008
RMSD bond angle	1.027
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.000	2.440	1.860
High resolution limit [Å]	1.800	2.270	1.800
Rmerge	0.047	0.095	0.229
Number of reflections	209537
<I/σ(I)>		18.3	3
Completeness [%]	98.9	100	90.8
Redundancy	5.2	5.5	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	50mM Imidazole, 350mM Sodium Acetate, 18% PEG3350, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 291K