2Q7U

Crystal Structure of the F plasmid TraI Relaxase Domain with the Scissile Thymidine Base and Imidodiphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2006-02-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97173
Spacegroup name	P 21 21 21
Unit cell lengths	44.500, 86.310, 127.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.230 - 3.000
R-factor	0.215
Rwork	0.214
R-free	0.31200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p4d
RMSD bond length	0.008
RMSD bond angle	1.200
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP ((CCP4))
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.110
High resolution limit [Å]	3.000	3.000
Number of reflections	10447
<I/σ(I)>	8.6
Completeness [%]	92.8	72.7
Redundancy	4.1	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	protein buffer: 50 mM NaCl, 10% glycerol, 10 mM Tris-HCl pH 7.5, mother liquor: 75 mM sodium nitrate, 14% w/v PEG 3350, 10 mM spermine, 110 uM oriT DNA soaked (24 hours): 200 mM ammonium nitrate, 40% w/v PEG 3350, and 1 mM N,N-imidobisphosphonate (PNP), VAPOR DIFFUSION, HANGING DROP, temperature 298K