4I2L

New HIV entry inhibitor MTSFT/T23 complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-05-21
Detector	PSI PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	H 3 2
Unit cell lengths	43.948, 43.948, 238.439
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.584 - 1.426
R-factor	0.2173
Rwork	0.216
R-free	0.24210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vie
RMSD bond length	0.003
RMSD bond angle	0.566
Data reduction software	XDS (package)
Data scaling software	XDS (package)
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.584	1.510
High resolution limit [Å]	1.426	1.430
Rmerge	0.026	0.447
Number of reflections	17074
<I/σ(I)>	24.76	3.07
Completeness [%]	99.6	98.1
Redundancy	5.03	4.66

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	295	0.1M MES pH 6.4, 26 %(v/v) PEG 400, VAPOR DIFFUSION, HANGING DROP, temperature 295K