1QHE

ENERGETICS OF A HYDROGEN BOND (CHARGED AND NEUTRAL) AND OF A CATION-PI INTERACTION IN APOFLAVODOXIN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	293
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	55.560, 38.600, 62.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.000
R-factor	0.181 *
Rwork	0.181
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ftg
RMSD bond length	0.009
RMSD bond angle	25.790 *
Data reduction software	MOSFLM
Data scaling software	CCP4 ((ROTAVATA))
Phasing software	AMoRE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.110
High resolution limit [Å]	2.000	2.000
Rmerge	0.097 *	0.055
Total number of observations	47838 *
Number of reflections	8777
<I/σ(I)>	6.1	3.1
Completeness [%]	95.1 *	65.3 *
Redundancy	4.6	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8 *		Genzor, C.G., (1996) Nat.Struct.Biol., 3, 329. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10-12 (mg/ml)
2	1	drop	Tris-HCl	50 (mM)
3	1	reservoir	ammonium sulfate	3.2 (M)
4	1	reservoir	sodium potassium phosphate	0.1 (M)