4P30

Structure of NavMS mutant in presence of PI1 compound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-01-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.914070
Spacegroup name	C 2 2 21
Unit cell lengths	80.260, 334.260, 80.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.730 - 3.310
R-factor	0.2047
Rwork	0.204
R-free	0.22510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zjz
RMSD bond length	0.010
RMSD bond angle	1.100
Refinement software	BUSTER (2.10.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.730	3.570
High resolution limit [Å]	3.310	3.310
Rmerge	0.148	0.592
Number of reflections	16323
<I/σ(I)>	7.3	2.4
Completeness [%]	98.8	98.1
Redundancy	3.3	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277	0.1M Tris-HCl, pH8, 34% v/v PEG400