6OZW

Crystal structure of the 65-kilodalton amino-terminal fragment of DNA topoisomerase I from Streptococcus mutans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03320
Spacegroup name	P 21 21 2
Unit cell lengths	88.581, 98.366, 72.706
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.183 - 2.063
R-factor	0.2038
Rwork	0.200
R-free	0.26770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ecl
RMSD bond length	0.008
RMSD bond angle	0.915
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.100
High resolution limit [Å]	2.060	5.590	2.060
Rmerge	0.077	0.037	0.944
Rmeas	0.084	0.041	1.047
Rpim	0.032	0.016	0.441
Total number of observations	254919
Number of reflections	39033	2181	1655
<I/σ(I)>	7.3
Completeness [%]	97.6	100	83.3
Redundancy	6.5	6.4	5.1
CC(1/2)		0.998	0.690

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	4.6 mg mL-1 in a 3uL:3uL 1:1 ratio protein to condition, crystallization condition 0.2 M magnesium formate dihydrate, 25% w/v PEG 3350 at 277.15 K