4NVF

Predicting protein conformational response in prospective ligand discovery

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95372
Spacegroup name	P 21 21 21
Unit cell lengths	50.690, 74.330, 105.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.853 - 1.490
R-factor	0.1643
Rwork	0.163
R-free	0.19320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.758
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.7.2_869)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.900	1.530
High resolution limit [Å]	1.490	1.490
Rmerge		0.500
Number of reflections	65855
<I/σ(I)>		2.3
Completeness [%]	99.7	99.9
Redundancy		3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	283	Crystal grown in equal volume of 500mM MES buffer (pH 6.0) and 25% MPD, VAPOR DIFFUSION, HANGING DROP, temperature 283K