5V5D

Room temperature (280K) crystal structure of Kaposi's sarcoma-associated herpesvirus protease in complex with allosteric inhibitor (compound 250)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	280
Detector technology	CCD
Collection date	2015-07-11
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1159
Spacegroup name	I 2 2 2
Unit cell lengths	69.060, 94.090, 119.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.045 - 2.104
R-factor	0.1762
Rwork	0.174
R-free	0.21060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3njq
RMSD bond length	0.003
RMSD bond angle	0.595
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]	47.045	47.045	2.160
High resolution limit [Å]	2.100	9.410	2.100
Rmerge	0.103	0.026	0.790
Rmeas	0.115	0.029	0.883
Number of reflections	20562	237	1531
<I/σ(I)>	13.76	42.56	2.44
Completeness [%]	89.3	77.7	91.8
Redundancy	4.636	4.456	4.518
CC(1/2)	0.998	0.999	0.784

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	292	0.1M Sodium acetate pH 7.8 0.88M Sodium Phosphate monobasic 1.32M Potassium phosphate dibasic 0.2M potassium chloride