6B7D

Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine

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	134.990, 134.990, 134.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.780 - 1.800
R-factor	0.1843
Rwork	0.184
R-free	0.19730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jbn
RMSD bond length	0.004
RMSD bond angle	0.794
Data reduction software	iMOSFLM (7.2.1)
Data scaling software	Aimless (0.5.27)
Phasing software	PHENIX (1.12_2829)
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.730	47.730	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.072	0.019	0.734
Rmeas	0.075	0.020	0.773
Rpim	0.023	0.006	0.242
Number of reflections	37916	329	2225
<I/σ(I)>	21
Completeness [%]	100.0	97.8	100
Redundancy	10.7	9.7	10.2
CC(1/2)	0.999	1.000	0.882

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