2J9K

Atomic-resolution Crystal Structure of Chemically-Synthesized HIV-1 Protease Complexed with Inhibitor MVT-101

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]	150
Spacegroup name	P 21 21 21
Unit cell lengths	50.572, 58.772, 61.271
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.200
R-factor	0.188
R-free	0.20900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7hvp
RMSD bond length	0.015
RMSD bond angle	0.034
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.240
High resolution limit [Å]	1.200	1.200
Rmerge	0.100	0.580
Number of reflections	56850
<I/σ(I)>	33.7	3
Completeness [%]	98.9	97.7
Redundancy	10.4	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				0.25M CITRATE, 0.5M PHOSPHATE, 30% SATURATED AMMONIUM SULFATE, PH 6.0
1				0.25M CITRATE, 0.5M PHOSPHATE, 30% SATURATED AMMONIUM SULFATE, PH 6.0