4U7V

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

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	62.607, 62.607, 82.052
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.000 - 1.380
R-factor	0.2103
Rwork	0.208
R-free	0.24740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ndx
RMSD bond length	0.027
RMSD bond angle	2.518
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]	32.720		1.460
High resolution limit [Å]	1.380	4.120	1.380
Rmerge	0.043	0.027	0.670
Rmeas	0.049	0.031	0.757
Total number of observations	167708
Number of reflections	35441	1431	4447
<I/σ(I)>	17.79	46.94	2.15
Completeness [%]	94.5	99.4	73.6
Redundancy	4.73

Crystallization Conditions

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