1KBV

NITRITE-SOAKED CRYSTAL STRUCTURE OF THE SOLUBLE DOMAIN OF ANIA FROM NEISSERIA GONORRHOEAE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-06-12
Detector	RIGAKU RAXIS IIC
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	65.290, 98.095, 102.299
Unit cell angles	83.89, 74.14, 73.32

Refinement procedure

Resolution	49.180 - 1.950
R-factor	0.195
Rwork	0.195
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010 *
RMSD bond angle	2.100
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.070
High resolution limit [Å]	1.950	1.950
Rmerge	0.059	0.139
Total number of observations	697886 *
Number of reflections	149119	14912 *
<I/σ(I)>	15.1	6.3
Completeness [%]	87.0	52.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7 *	22 *	1.7 M (NH4)2SO4, 0.2 M LiSO4 and 0.1 M CAPS, PH 10.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ammonium sulfate	1.7 (M)
2	1	reservoir		0.2 (M)
3	1	reservoir	CAPS	0.1 (M)	pH10.5
4	1	drop	protein	15 (mg/ml)
5	1	drop	Tris	10 (mM)	pH7.0