5KA6

HIV-1 gp41 variant Q552R and L555M resistance mutations

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-09-25
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9795
Spacegroup name	P 31
Unit cell lengths	43.591, 43.591, 113.048
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.807 - 1.850
R-factor	0.2354
Rwork	0.231
R-free	0.27760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aik
RMSD bond length	0.003
RMSD bond angle	0.532
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.810	1.900
High resolution limit [Å]	1.850	1.850
Rmerge	0.067	1.489
Number of reflections	41094
<I/σ(I)>	11.9	1.2
Completeness [%]	99.9	100
Redundancy	6.4	6.4
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	20% PEG 8000, 0.3M Calcium Acetate, 0.1M Sodium Cacodylate Sample concentration: 6.35 mg/ml