4YFN

Escherichia coli RNA polymerase in complex with squaramide compound 14 (N-[3,4-dioxo-2-(4-{[4-(trifluoromethyl)benzyl]amino}piperidin-1-yl)cyclobut-1-en-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-11
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9179
Spacegroup name	P 21 21 21
Unit cell lengths	191.247, 206.569, 312.146
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.963 - 3.817
R-factor	0.2224
Rwork	0.222
R-free	0.26950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4IGC
RMSD bond length	0.018
RMSD bond angle	1.821
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	3.800
Number of reflections	107176
<I/σ(I)>	15.8
Completeness [%]	89.7
Redundancy	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		300	0.1M HEPES-HCL (PH7), 0.2M CaACETATE, 15% PEG400