4LUO

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	38.308, 53.022, 53.829
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.211 - 1.540
R-factor	0.1716
Rwork	0.171
R-free	0.18930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b29
RMSD bond length	0.007
RMSD bond angle	1.383
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX (1.8.2_1309)
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.211	1.570
High resolution limit [Å]	1.540	1.540
Rmerge	0.111	0.720
Number of reflections	31399
<I/σ(I)>		5.35
Completeness [%]	99.9	100
Redundancy		9.6

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