5EZR

Crystal Structure of PVX_084705 bound to compound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97929
Spacegroup name	C 1 2 1
Unit cell lengths	191.103, 117.967, 68.162
Unit cell angles	90.00, 95.17, 90.00

Refinement procedure

Resolution	50.000 - 2.500
R-factor	0.2271
Rwork	0.225
R-free	0.26570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dyl
RMSD bond length	0.008
RMSD bond angle	1.196
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.075	0.032	0.678
Rmeas	0.086	0.037	0.780
Rpim	0.042	0.019	0.380
Total number of observations	208061
Number of reflections	50530
<I/σ(I)>	7.6
Completeness [%]	97.7	99.5	81.9
Redundancy	4.1	4.1	3.9
CC(1/2)		0.994	0.821

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	293	15.5% Peg3350, 0.1M Hepes pH 7, 0.1M Succinate pH 7