6MWJ

Crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (IspF) Burkholderia pseudomallei in complex with ligand HGN-0863

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2018-08-08
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	117.050, 67.400, 60.210
Unit cell angles	90.00, 96.40, 90.00

Refinement procedure

Resolution	40.643 - 2.050
R-factor	0.1526
Rwork	0.149
R-free	0.19700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qhd
RMSD bond length	0.006
RMSD bond angle	0.791
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]	40.643	40.643	2.100
High resolution limit [Å]	2.050	9.170	2.050
Rmerge	0.034	0.018	0.131
Rmeas	0.040	0.021	0.160
Number of reflections	28468	350	1789
<I/σ(I)>	25.23	51.25	8.3
Completeness [%]	97.0	98	83.2
Redundancy	3.662	3.429	2.926
CC(1/2)	0.999	0.999	0.977

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	Optimization screen Bups122_quad_2, condition c4: 200mM Ammonium acetate, 100mM HEPES free acid/NaOH pH 7.5, 26% PEG 3350: BupsA.00122.a.A1.PW28612 at 14mg/ml + 9mM compound bsi108668/HGN-0863: Cryo: 20% EG: Tray 302680c4, puck NZC8-7