4O0A

Fragment-Based Discovery of a Potent Inhibitor of Replication Protein A Protein-Protein Interactions

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	CCD
Collection date	2013-07-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	37.912, 53.582, 53.932
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.949 - 1.200
R-factor	0.1641
Rwork	0.164
R-free	0.17630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ipc
RMSD bond length	0.012
RMSD bond angle	1.674
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.8_1069)
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.240
High resolution limit [Å]	1.200	1.200
Rmerge	0.046	0.281
Number of reflections	34994
<I/σ(I)>		6.13
Completeness [%]	99.6	100
Redundancy		5.7

Crystallization Conditions

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