4F5R

Open and closed ternary complex of R283K DNA polymerase beta with a dCTP analog in the same asymmetric unit

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-21
Detector	RIGAKU SATURN 92
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	55.028, 79.446, 102.090
Unit cell angles	90.00, 96.96, 90.00

Refinement procedure

Resolution	21.360 - 2.200
R-factor	0.2122
Rwork	0.210
R-free	0.27760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ISB and 2FMS
RMSD bond length	0.011
RMSD bond angle	1.100
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]	50.000	2.990	2.280
High resolution limit [Å]	2.200	2.770	2.200
Rmerge	0.136	0.259	0.703
Number of reflections	263254
<I/σ(I)>		5.67	2.73
Completeness [%]	99.7	100	100
Redundancy	5.9	6	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	50mM Imidazole, 350mM Sodium Acetate, 16.5% PEG3350, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 291K