4LUZ

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	2012-08-16
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	38.361, 53.580, 54.269
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.190 - 1.900
R-factor	0.1806
Rwork	0.178
R-free	0.23690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b29
RMSD bond length	0.007
RMSD bond angle	1.247
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.7.3_928)
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.190	1.968
High resolution limit [Å]	1.900	1.900
Rmerge	0.073	0.246
Number of reflections	9232
<I/σ(I)>	12.21	4.15
Completeness [%]	100.0	100
Redundancy	4.45	3.63

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