6KVP

S. aureus FtsZ in complex with 3-(1-(5-bromo-4-(4-(trifluoromethyl)phenyl)oxazol-2-yl)ethoxy)-2,6-difluorobenzamide (compound 2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2017-10-08
Detector	RAYONIX MX300HE
Wavelength(s)	0.900
Spacegroup name	C 1 2 1
Unit cell lengths	70.491, 51.739, 86.737
Unit cell angles	90.00, 108.65, 90.00

Refinement procedure

Resolution	41.090 - 1.400
R-factor	0.1465
Rwork	0.145
R-free	0.17700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3voa
RMSD bond length	0.007
RMSD bond angle	1.434
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.420
High resolution limit [Å]	1.400	3.800	1.400
Rmerge	0.072	0.061	0.704
Rmeas	0.079	0.069	0.771
Rpim	0.032	0.030	0.310
Total number of observations	360570
Number of reflections	58167	2589	2923
<I/σ(I)>	8.2
Completeness [%]	99.2	85.1	100
Redundancy	6.2	5	6.2
CC(1/2)		0.994	0.871

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	293	100 mM Tris-HCl, 45% (w/v) PEP629, 300 mM KCl