6B7A

Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-methyl-1H-benzo[d]imidazol-4-ol

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	134.600, 134.600, 134.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.697 - 1.991
R-factor	0.1752
Rwork	0.174
R-free	0.19860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jbn
RMSD bond length	0.005
RMSD bond angle	0.859
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]	47.590	47.590	2.040
High resolution limit [Å]	1.990	9.120	1.990
Rmerge	0.099	0.025	0.661
Rmeas	0.107	0.027	0.711
Rpim	0.038	0.010	0.259
Total number of observations	212001
Number of reflections	27924	314	1959
<I/σ(I)>	14.1
Completeness [%]	100.0	97.3	100
Redundancy	7.6	6.7	7.4
CC(1/2)	0.998	1.000	0.830

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