6NMO

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2018-12-11
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	117.080, 67.600, 60.810
Unit cell angles	90.00, 96.48, 90.00

Refinement procedure

Resolution	44.489 - 1.450
R-factor	0.1273
Rwork	0.126
R-free	0.15900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qhd native protein
RMSD bond length	0.006
RMSD bond angle	0.946
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.489	44.489	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.028	0.015	0.352
Rmeas	0.029	0.015	0.386
Total number of observations	772119
Number of reflections	79703	986	4989
<I/σ(I)>	44.91	185.01	4.6
Completeness [%]	95.5	99.6	80.9
Redundancy	9.687	20.77	5.552
CC(1/2)	1.000	1.000	0.932

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	Hampton Research Index, condition C9:: 0.5% (V/V) Jeffamine ED-2003, 1100mM sodium malonate dibasic, 100mM HEPES free acid / NaOH pH 7.0: BupsA.00122.a.D11.PD00455 at 22mg/ml + 9mM compound BSI109013/SR-4: cryo: 20% EG and : tray 302690c9: puck: phr5-8