1LZQ

Crystal structure of the complex of mutant HIV-1 protease (A71V, V82T, I84V) with an ethylenamine peptidomimetic inhibitor BOC-PHE-PSI[CH2CH2NH]-PHE-GLU-PHE-NH2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2000-04-12
Detector	MARRESEARCH
Wavelength(s)	0.9340
Spacegroup name	P 61
Unit cell lengths	62.680, 62.680, 83.309
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.000 - 2.200
R-factor	0.208
Rwork	0.203
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010 *
RMSD bond angle	1.600
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.000	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.079	0.449
Total number of observations	61979 *
Number of reflections	9490 *
<I/σ(I)>		3.3
Completeness [%]	99.9	100
Redundancy	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	5.8 *	298	NaCl, GLYCEROL, pH 4.4, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	sodium acetate	50 (mM)	pH5.8
2	1	drop	EDTA	1 (mM)
3	1	drop	beta-mercaptoethanol	0.05 (%)
4	1	drop	protein	3 (mg/ml)
5	1	reservoir		0.5 (M)
6	1	reservoir	sodium acetate	0.1 (M)	pH4.4
7	1	reservoir	glycerol	10-15 (%)