2QMP

Crystal Structure of HIV-1 protease complexed with PL-100

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	93
Detector technology	IMAGE PLATE
Collection date	2006-07-11
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	57.790, 85.980, 46.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.960 - 1.800
R-factor	0.20729
Rwork	0.205
R-free	0.24783
RMSD bond length	0.008
RMSD bond angle	1.183
Data reduction software	d*TREK
Data scaling software	d*TREK (9.4SSI)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.960	47.960	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.073	0.042	0.323
Number of reflections	21909
<I/σ(I)>	10.6	24.5	3.5
Completeness [%]	99.6	99.3	100
Redundancy	4.38	4.28	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	295	1:1 protein:reservoir, 6 mg/mL protein, 0.6 mM PL-100, protein buffer: 10 mM MES, 1 mM DTT, 1 mM EDTA, 3 mM NaN3, reservoir: 0.6 M NaCl, 100 mM NaOAc, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K