6B7E

Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-4-(5-(difluoromethyl)-1H-imidazol-1-yl)-3,3-dimethylisochroman-1-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2017-03-01
Detector	Bruker Platinum 135
Wavelength(s)	1.5418
Spacegroup name	I 2 3
Unit cell lengths	135.480, 135.480, 135.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.294 - 2.104
R-factor	0.1732
Rwork	0.171
R-free	0.20620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jbn
RMSD bond length	0.009
RMSD bond angle	0.988
Data reduction software	xia2 (1.6)
Data scaling software	Aimless (0.5.31)
Phasing software	PHENIX (1.12_2829)
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.210	36.210	2.160
High resolution limit [Å]	2.100	9.410	2.100
Rmerge	0.111	0.024	0.865
Rmeas	0.125	0.027	0.984
Rpim	0.058	0.012	0.457
Total number of observations	106196
Number of reflections	23975	274	1757
<I/σ(I)>	10.6
Completeness [%]	99.4	92.7	99.2
Redundancy	4.4	4.2	4.3
CC(1/2)	0.997	0.999	0.558

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	1.8 M AMMONIUM SULFATE, 0.25 M POTASSIUM THIOCYANATE, 0.2 M POTASSIUM BROMIDE