1NJX

THYMINE-GUANINE MISMATCH AT THE POLYMERASE ACTIVE SITE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2002-12-06
Detector	MARRESEARCH
Wavelength(s)	1.0064
Spacegroup name	P 21 21 21
Unit cell lengths	88.331, 93.554, 104.898
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 * - 1.650
R-factor	0.226
Rwork	0.211
R-free	0.23900 *
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 *	1.710
High resolution limit [Å]	1.650	1.650
Rmerge	0.071 *	0.468 *
Total number of observations	603440 *
Number of reflections	100253
<I/σ(I)>	22.1	1.7
Completeness [%]	95.2	69
Redundancy	6	2.8

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. *
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)