3HRR

The Product Template Domain from PksA with Harris Compound Bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-01-04
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	88.809, 90.609, 90.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.400 - 1.900
R-factor	0.192
Rwork	0.190
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hrq
RMSD bond length	0.016
RMSD bond angle	1.523
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.060	0.027	0.289
Number of reflections	57678
<I/σ(I)>	30.643
Completeness [%]	98.8	100	89.7
Redundancy	7	7	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	298	0.22 M Ammonium Acetate, 20% PEG3350, pH 7.5, VAPOR DIFFUSION, temperature 298K