4R4I

Structure of RPA70N in complex with 5-(4-((6-(5-carboxyfuran-2-yl)-1-thioxo-3,4-dihydroisoquinolin-2(1H)-yl)methyl)phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-01-17
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	38.092, 53.545, 53.998
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.127 - 1.400
R-factor	0.1671
Rwork	0.166
R-free	0.19070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ipc
RMSD bond length	0.012
RMSD bond angle	1.556
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.9_1692)
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.130	1.463
High resolution limit [Å]	1.400	1.400
Number of reflections	22388
<I/σ(I)>	27.19	5.59
Completeness [%]	99.7	98.21
Redundancy	5.9	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	294	100 MM MES, 200 MM CALCIUM ACETATE, 20% PEG 8000, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K