4EM7

Crystal structure of a topoisomerase ATP inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2008-04-03
Detector	MAR CCD 165 mm
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	73.866, 94.569, 60.871
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.830 - 1.900
R-factor	0.1879
Rwork	0.187
R-free	0.21050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.975
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.21)
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	23.830	23.830	2.000
High resolution limit [Å]	1.716	6.010	1.900
Rmerge	0.100	0.049	0.476
Total number of observations		3732	18090
Number of reflections	17156
<I/σ(I)>	15.3	12.3	1.5
Completeness [%]	99.9	97.4	100
Redundancy	7.3	6.4	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	inhibitor soak	7	293	18-25% Peg4000, 0.2M Ammonium Acetate, 0.1M MIB pH 7, inhibitor soak, temperature 293K