4LW1

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	IMAGE PLATE
Collection date	2011-10-07
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	38.166, 53.527, 54.117
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.190 - 1.631
R-factor	0.1799
Rwork	0.178
R-free	0.20970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b29
RMSD bond length	0.008
RMSD bond angle	1.371
Data reduction software	HKL-2000
Data scaling software	HKL-2000
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]	50.000	1.690
High resolution limit [Å]	1.630	1.630
Rmerge	0.082	0.595
Number of reflections	14364
<I/σ(I)>	18.96	3.51
Completeness [%]	99.6	97.18
Redundancy	3.6	3.6

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