4NVA

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]	273
Detector technology	CCD
Collection date	2011-10-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95372
Spacegroup name	P 21 21 21
Unit cell lengths	51.480, 76.510, 107.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.690 - 1.570
R-factor	0.1259
Rwork	0.124
R-free	0.15300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.588
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.690	1.610
High resolution limit [Å]	1.570	1.570
Rmerge		0.640
Number of reflections	59784
<I/σ(I)>		2.1
Completeness [%]	99.7	99.8
Redundancy		4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	283	Crystal grown in equal volume of 100mM KPi buffer (pH 6.0) and 25% MPD, VAPOR DIFFUSION, HANGING DROP, temperature 283K