4IXX

Crystal structure of S213G variant DAH7PS without Tyr bound from Neisseria meningitidis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-13
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	73.064, 132.432, 75.028
Unit cell angles	90.00, 95.72, 90.00

Refinement procedure

Resolution	19.590 - 2.400
R-factor	0.1935
Rwork	0.191
R-free	0.22470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hso
RMSD bond length	0.013
RMSD bond angle	1.444
Data scaling software	Aimless (0.1.30)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	74.654	19.590	2.470
High resolution limit [Å]	1.931	10.180	2.400
Rmerge	0.067	0.020	0.486
Total number of observations		2263	17148
Number of reflections	55141
<I/σ(I)>	15.3	52	2.7
Completeness [%]	99.4	85.4	99.9
Redundancy	3.8	3.5	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293.15	A protein solution [11 mg/mL in 10 mM BTP buffer (pH 7.3)] was mixed 1:1 (v/v) with a reservoir solution containing 0.2 M trimethylamine N-oxide, 0.1 M Tris (pH 8.5), 15% 20% (w/v) PEG 2000 mme, 0.4 mM MnSO4. The drop sizes were 2 uL, and the volume of the reservoir solution was 500 uL, temperature 293.15K, VAPOR DIFFUSION, HANGING DROP