6MWI

Crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (IspF) Burkholderia pseudomallei in complex with ligand HGN-0456

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2018-05-30
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	117.000, 67.350, 60.790
Unit cell angles	90.00, 96.45, 90.00

Refinement procedure

Resolution	40.809 - 1.750
R-factor	0.1387
Rwork	0.137
R-free	0.17020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qhd
RMSD bond length	0.009
RMSD bond angle	1.020
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]	40.809	40.809	1.800
High resolution limit [Å]	1.750	7.830	1.750
Rmerge	0.026	0.017	0.094
Rmeas	0.030	0.020	0.121
Number of reflections	46628	553	3329
<I/σ(I)>	27.93	66.44	6.35
Completeness [%]	98.3	97.7	95.4
Redundancy	3.16	4.573	1.988
CC(1/2)	0.999	0.999	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	Hampton research Index HT screen, condition G8: 25% w/v PEG 3350, , 200mM ammonium acetate, 100mM HEPES free acid / NaOH pH 7.5: BupsA.00122.a.A1.PW28261 at 14.37mg/ml + 9mM compound bsi108633/HGN-0456: Cryo: 15% EG: Tray 300522g8, puck JZQ1-9