6MWF

Crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (IspF) Burkholderia pseudomallei in complex with ligand HGN-0459

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2018-05-31
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	117.030, 67.930, 60.760
Unit cell angles	90.00, 96.58, 90.00

Refinement procedure

Resolution	33.661 - 1.750
R-factor	0.1506
Rwork	0.149
R-free	0.18420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qhd
RMSD bond length	0.007
RMSD bond angle	0.951
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((dev_3283))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.661	33.661	1.800
High resolution limit [Å]	1.750	7.830	1.750
Rmerge	0.098	0.038	0.448
Rmeas	0.114	0.044	0.606
Number of reflections	46654	539	3404
<I/σ(I)>	18.95	83.99	1.91
Completeness [%]	97.6	95.1	96.5
Redundancy	3.037	3.735	1.91
CC(1/2)	0.997	1.000	0.705

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	Hampton research Index HT screen, condition B7: 1344mM Potassium phosphate dibasic, 56mM sodium phosphate monobasic; BupsA.00122.a.A1.PW28261 BupsA.00122.a.A1.PW28612 at 14.37mg/ml + 9mM compound bsi108635/HGN-0049; Cryo: 15% EG; Tray 300524b7, puck CVW3-4