6B7F

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2017-03-01
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.5418
Spacegroup name	I 2 3
Unit cell lengths	135.780, 135.780, 135.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.361 - 2.562
R-factor	0.1787
Rwork	0.177
R-free	0.20850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jbn
RMSD bond length	0.007
RMSD bond angle	0.994
Data reduction software	iMOSFLM (7.2.1)
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]	67.890	67.890	2.680
High resolution limit [Å]	2.560	8.870	2.560
Rmerge	0.097	0.019	0.594
Rmeas	0.101	0.020	0.623
Rpim	0.030	0.006	0.187
Total number of observations	149733	3603	18096
Number of reflections	13570	364	1647
<I/σ(I)>	19.3	48.5	4.2
Completeness [%]	100.0	99.2	100
Redundancy	11	9.9	11
CC(1/2)	0.999	1.000	0.912

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