5V5E

Room temperature (280K) crystal structure of Kaposi's sarcoma-associated herpesvirus protease in complex with allosteric inhibitor (compound 733)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	280
Detector technology	PIXEL
Collection date	2014-01-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.03317
Spacegroup name	I 2 2 2
Unit cell lengths	73.400, 96.840, 119.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.156 - 2.299
R-factor	0.2002
Rwork	0.199
R-free	0.23040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3njq
RMSD bond length	0.002
RMSD bond angle	0.625
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_2686)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.156	31.156	2.360
High resolution limit [Å]	2.300	10.280	2.300
Rmerge	0.106	0.038	0.956
Rmeas	0.123	0.044	1.116
Total number of observations	69361
Number of reflections	18827	231	1328
<I/σ(I)>	9.31	29.88	1.71
Completeness [%]	97.5	89.2	95
Redundancy	3.684	3.325	3.748
CC(1/2)	0.996	0.997	0.550

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	292	0.1M Imidazole pH 8.0 0.34M sodium phosphate monobasic 1.36M potassium phosphate dibasic 0.2M potassium chloride