5KBZ

Structure of the PksA Product Template domain in complex with a phosphopantetheine mimetic

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-01-10
Detector	ADSC QUANTUM 315
Wavelength(s)	0.99997
Spacegroup name	P 21 21 21
Unit cell lengths	89.374, 90.530, 90.836
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.418 - 1.803
R-factor	0.1908
Rwork	0.190
R-free	0.21890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hrr
RMSD bond length	0.007
RMSD bond angle	0.885
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.860
High resolution limit [Å]	1.740	1.740
Rmerge	0.097	0.451
Rpim		0.220
Number of reflections	68415
<I/σ(I)>	19.2
Completeness [%]	100.0
Redundancy	3.8
CC(1/2)		0.902

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.22M Ammonium Acetate, 22% PEG 3,350 pH 7.5