4IJH

Fragment-based Discovery of Protein-Protein Interaction Inhibitors of Replication Protein A

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	2012-10-07
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 21 21 21
Unit cell lengths	37.871, 52.629, 54.518
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.865 - 1.498
R-factor	0.1508
Rwork	0.149
R-free	0.18860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b29
RMSD bond length	0.012
RMSD bond angle	1.595
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.8.1_1168)
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.580
High resolution limit [Å]	1.498	1.498
Number of reflections	18060
<I/σ(I)>	16.65	4.83
Completeness [%]	99.7	96.99
Redundancy	5.9	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	100 mM MES, 200 mM calcium acetate, 15% PEG8000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K