5X14

Crystal structure of Bacillus subtilis PadR in complex with ferulic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-15
Detector	ADSC QUANTUM 270
Wavelength(s)	1.00004
Spacegroup name	C 1 2 1
Unit cell lengths	76.183, 76.001, 38.080
Unit cell angles	90.00, 96.68, 90.00

Refinement procedure

Resolution	30.000 - 1.680
R-factor	0.18482
Rwork	0.183
R-free	0.21424
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5x12
RMSD bond length	0.018
RMSD bond angle	1.531
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.740
High resolution limit [Å]	1.680	1.680
Rmerge	0.063	0.328
Number of reflections	24229
<I/σ(I)>	37.8
Completeness [%]	98.8
Redundancy	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	291	10 mM ferulic acid, 22% PEG 3350, 0.1 M sodium acetate