4YOA

Crsystal structure HIV-1 Protease MDR769 L33F Complexed with darunavir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	80
Detector technology	CCD
Collection date	2014-05-08
Detector	RAYONIX MX-300
Wavelength(s)	.978
Spacegroup name	P 41 21 2
Unit cell lengths	45.470, 45.470, 102.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.267 - 1.697
R-factor	0.1937
Rwork	0.190
R-free	0.22460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4yob
RMSD bond length	0.014
RMSD bond angle	1.543
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	102.220	1.900
High resolution limit [Å]	1.697	1.700
Rmerge	0.049	0.615
Number of reflections	12545
<I/σ(I)>	26.9	4.2
Completeness [%]	99.9	100
Redundancy	13.7	14.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	2.4M ammonium sulfate, 0.1 M MES, pH 6.2; 2.4M ammonium sulfate, 0.1 M MES, pH 6.2