1NK5

ADENINE-ADENINE MISMATCH AT THE POLYMERASE ACTIVE SITE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1999-03-23
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	87.574, 93.389, 105.868
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.000 * - 2.100
R-factor	0.213
Rwork	0.191
R-free	0.22800 *
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]	35.000 *	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.136 *	0.558 *
Total number of observations	491438 *
Number of reflections	50872
<I/σ(I)>	17.5	2.8
Completeness [%]	99.6	96.6
Redundancy	9.7	5.4

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)