4U7Q

Structure of wild-type HIV protease in complex with photosensitive inhibitor PDI-6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-12-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9184
Spacegroup name	P 61
Unit cell lengths	62.841, 62.841, 80.486
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	10.000 - 1.700
R-factor	0.2775
Rwork	0.275
R-free	0.32620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ndw
RMSD bond length	0.016
RMSD bond angle	2.191
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0071)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	10.000		1.710
High resolution limit [Å]	1.610	4.800	1.610
Rmerge	0.040	0.023	0.635
Rmeas	0.045	0.026	0.711
Total number of observations	116704
Number of reflections	23062	888	3707
<I/σ(I)>	20.76	56.65	2.57
Completeness [%]	99.7	99.6	99.8
Redundancy	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	291	200mM LiCl, 20% PEG 1000