7WBS

Crystal structure of HIV-1 protease in complex with lactam derivative 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2019-10-18
Detector	RIGAKU RAXIS VII
Wavelength(s)	1.54178
Spacegroup name	P 21 21 2
Unit cell lengths	58.254, 85.952, 46.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.220 - 1.850
R-factor	0.1845
Rwork	0.184
R-free	0.20040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ll3
RMSD bond length	0.005
RMSD bond angle	1.027
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.920
High resolution limit [Å]	1.850	3.990	1.850
Rmerge	0.033	0.015	0.161
Rmeas	0.036	0.017	0.176
Rpim	0.014	0.007	0.069
Total number of observations	133470
Number of reflections	20529	2211	1995
<I/σ(I)>	16.3
Completeness [%]	100.0	99.7	99.8
Redundancy	6.5	6.3	6.3
CC(1/2)		0.999	0.980

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.5 M sodium chloride, 0.1 M sodium citrate tribasic dihydrate pH 5.6 and 2% v/v ethylene imine polymer