6KMP

100K X-ray structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with tetrahedral intermediate mimic KVS-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2017-03-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9774
Spacegroup name	P 2 21 21
Unit cell lengths	46.070, 57.880, 85.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.300 - 1.310
R-factor	0.158
Rwork	0.156
R-free	0.18800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dcr
Data reduction software	MOSFLM (7.2.1)
Data scaling software	SCALA (6.3.0)
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.300	1.340
High resolution limit [Å]	1.310	1.310
Rmerge	0.089	0.459
Number of reflections	53450	3931
<I/σ(I)>	28.3	3.5
Completeness [%]	99.6	99.2
Redundancy	3.4	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	0.1M MES, 0.9M NaCl