4LWC

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	2013-03-18
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	38.208, 54.043, 54.356
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.258 - 1.610
R-factor	0.1757
Rwork	0.174
R-free	0.21500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b29
RMSD bond length	0.006
RMSD bond angle	1.233
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.650
High resolution limit [Å]	1.610	1.610
Rmerge	0.092	0.724
Number of reflections	15186
<I/σ(I)>	14.58	4.96
Completeness [%]	99.5	99.47
Redundancy	7	7.2

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