4HSO

Crystal structure of S213G variant DAH7PS from Neisseria meningitidis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	73.523, 136.995, 76.212
Unit cell angles	90.00, 96.63, 90.00

Refinement procedure

Resolution	19.530 - 2.100
R-factor	0.2059
Rwork	0.204
R-free	0.24240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hsn
RMSD bond length	0.015
RMSD bond angle	1.610
Data scaling software	SCALA (3.3.20)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.571	19.571	2.210
High resolution limit [Å]	2.100	6.640	2.100
Rmerge		0.017	0.393
Total number of observations		9650	47490
Number of reflections	86154
<I/σ(I)>	17.9	35	1.9
Completeness [%]	98.8	94.9	99.7
Redundancy	3.7	3.6	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, VAPOR DIFFUSION, HANGING DROP, temperature 293.15K