1NK4

GUANINE-GUANINE MISMATCH AT THE POLYMERASE ACTIVE SITE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2002-04-20
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9000
Spacegroup name	P 21 21 21
Unit cell lengths	87.888, 93.674, 105.337
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 * - 1.600
R-factor	0.234
Rwork	0.220
R-free	0.25400 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bdp
RMSD bond length	0.005
RMSD bond angle	22.300 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000 *	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.064 *	0.667 *
Total number of observations	664723 *
Number of reflections	113762
<I/σ(I)>	19.3	1.9
Completeness [%]	98.4	90.3
Redundancy	5.8	4.8

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)