4LUV

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	2012-07-12
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	37.971, 53.528, 54.046
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.032 - 1.400
R-factor	0.1403
Rwork	0.139
R-free	0.16960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b29
RMSD bond length	0.007
RMSD bond angle	1.304
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	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.108	0.247
Number of reflections	42059
<I/σ(I)>	15.53	6.61
Completeness [%]	99.9	100
Redundancy	3.2	5.9

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