3KA2

Crystal structure of chemically synthesized 203 amino acid 'covalent dimer' [L-Ala;Gly51']HIV-1 protease molecule complexed with MVT-101 reduced isostere inhibitor at 1.4 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	110
Detector technology	CCD
Collection date	2007-02-26
Detector	ADSC QUANTUM 315
Wavelength(s)	0.90020
Spacegroup name	P 21 21 21
Unit cell lengths	51.695, 58.074, 61.593
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.400
R-factor	0.19751
Rwork	0.196
R-free	0.21728
Structure solution method	Molrep v.5
Starting model (for MR)	3hau
RMSD bond length	0.018
RMSD bond angle	1.731
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP (v.5)
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.068	0.437
Number of reflections	36259
<I/σ(I)>	25.46	2.85
Completeness [%]	98.4	93
Redundancy	6.4	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	0.1 M CITRATE, 0.2 M SODIUM PHOSPHATE, 30% (V/V) AMMONIUM SULFATE, 10% (V/V) DMSO, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K