1NKC

A BACILLUS DNA POLYMERASE I PRODUCT COMPLEX BOUND TO A GUANINE-THYMINE MISMATCH AFTER FIVE ROUNDS OF PRIMER EXTENSION, FOLLOWING INCORPORATION OF DCTP, DGTP, DTTP, AND DATP.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-06-10
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	87.802, 93.491, 105.475
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 * - 1.800
R-factor	0.2
Rwork	0.186
R-free	0.21800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bdp
RMSD bond length	0.005
RMSD bond angle	22.800 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000 *	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.042 *	0.136 *
Total number of observations	209950 *
Number of reflections	62356
<I/σ(I)>	31.1	4.6
Completeness [%]	76.7	16.8
Redundancy	3.4	1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	290	Johnson, S.J., (2003) Proc.Natl.Acad.Sci.USA, 100, 3895. *

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	AMMONIUM SULFATE
2	1	1	MAGNESIUM SULFATE
3	1	1	MPD
4	1	1	MES
5	1	1	water
6	1	2	AMMONIUM SULFATE
7	1	2	MAGNESIUM SULFATE
8	1	2	MPD

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	12 (mg/ml)
2	1	reservoir	ammonium sulfate	49 (%sat)
3	1	reservoir		2.5 (%(v/v))
4	1	reservoir		100 (mM)	pH5.8
5	1	reservoir		10 (mM)