4HEG

Crystal Structure of HIV-1 protease mutants R8Q complexed with inhibitor GRL-0519

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-07-27
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.8
Spacegroup name	P 21 21 2
Unit cell lengths	58.372, 85.957, 46.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.460
R-factor	0.1582
Rwork	0.158
R-free	0.21030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nnk
RMSD bond length	0.010
RMSD bond angle	0.030
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.510
High resolution limit [Å]	1.460	1.460
Rmerge		0.497
Number of reflections	40949
<I/σ(I)>		2.6
Completeness [%]	99.2	94.8
Redundancy		4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	298	22%-24% saturated Ammonium Sulfate, 130-135 mM Sodium Phosphate, 0.05 M Sodium Citrate, pH 6.1, VAPOR DIFFUSION, HANGING DROP, temperature 298K