7L6S

Crystal structure of the ATPase and transducer domains of DNA topoisomerase II from Balamuthia mandrillaris CDC:V039: baboon/San Diego/1986

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2020-12-10
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	C 2 2 21
Unit cell lengths	87.770, 187.250, 61.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.740 - 1.950
R-factor	0.1686
Rwork	0.167
R-free	0.19580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ZXM (as per MoRDa)
RMSD bond length	0.007
RMSD bond angle	0.800
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.19rc4 4035)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.052	0.028	0.595
Rmeas	0.056	0.031	0.645
Number of reflections	37513	477	2743
<I/σ(I)>	21.19	47.13	3.3
Completeness [%]	100.0	97.5	100
Redundancy	6.719	5.537	6.81
CC(1/2)	0.999	0.999	0.914

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	287	18 mg/mL BamaA.19955.b.B2.PW38788 in Microlytics MCSG1 screen, condition a1 (20% w/v PEG2000, 100 mM HEPES free acid / NaOH, pH 7.5) + 3 mM magnesium chloride/AMPPNP, tray 315297 a1, cryoprotectant: 20% ethylene glycol + magnesium chloride/AMPPNP, puck cgp8-1