1NKE

A BACILLUS DNA POLYMERASE I PRODUCT COMPLEX BOUND TO A CYTOSINE-THYMINE MISMATCH AFTER A SINGLE ROUND OF PRIMER EXTENSION, FOLLOWING INCORPORATION OF DCTP.

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	2002-04-02
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9000
Spacegroup name	P 21 21 21
Unit cell lengths	88.294, 94.322, 105.685
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 * - 1.800
R-factor	0.235
Rwork	0.216
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bdp
RMSD bond length	0.006
RMSD bond angle	22.200 *
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	0.064 *	0.474 *
Total number of observations	446710 *
Number of reflections	80698
<I/σ(I)>	21.9	2.5
Completeness [%]	97.8	95.2
Redundancy	5.4	4.6

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)