6MWK

Crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (IspF) Burkholderia pseudomallei in complex with ligand HGN-0883

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2018-06-07
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	117.330, 68.040, 60.670
Unit cell angles	90.00, 96.46, 90.00

Refinement procedure

Resolution	40.935 - 1.800
R-factor	0.1434
Rwork	0.142
R-free	0.17850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qhd
RMSD bond length	0.007
RMSD bond angle	0.942
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((dev_3297))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.935	40.935	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.102	0.036	0.509
Rmeas	0.118	0.042	0.633
Number of reflections	43844	506	3179
<I/σ(I)>	17.88	81.51	2.09
Completeness [%]	99.4	94.6	97.7
Redundancy	3.076	3.723	1.973
CC(1/2)	0.997	0.999	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	Hampton research Index screen, condition C9: 5% Jeffamine ED-2003, 1100mM sodium malonate dibasic, 100mM HEPES free acid / NaOH pH 7.5: BupsA.00122.a.A1.PW28612 at 14mg/ml + 9mM compound bsi108673/HGN-0883: Cryo: 20% EG: Tray 300532c9, puck ZRJ4-4