1B6L

HIV-1 PROTEASE COMPLEXED WITH MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	289
Detector technology	IMAGE PLATE
Collection date	1995-06-01
Detector	RIGAKU RAXIS IIC
Spacegroup name	P 21 21 21
Unit cell lengths	51.250, 59.190, 61.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 1.750
Rwork	0.202
R-free	0.22600
Structure solution method	OTHER
Starting model (for MR)	1cpi
RMSD bond length	0.006
RMSD bond angle	26.700 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.810
High resolution limit [Å]	1.750	1.750
Rmerge	0.079 *	0.272 *
Total number of observations	54139 *
Number of reflections	17359
<I/σ(I)>	9.6	2.5
Completeness [%]	88.1 *	50
Redundancy	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5.5		the enzyme/inhibitor solution was mixed in a 1:1 ratio with precipitant solution *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5 (mg/ml)
2	1	drop	inhibitor	5-15 (mg/ml)
3	1	reservoir	ammonium sulfate	30-60 (%sat)	precipitant
4	1	reservoir	acetate	0.1 (M)	precipitant