1Q9S

Crystal structure of riboflavin kinase with ternary product complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2003-05-05
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	76.312, 118.789, 37.979
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.000 * - 2.400 *
R-factor	0.199
Rwork	0.199
R-free	0.26000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nb9
RMSD bond length	0.012
RMSD bond angle	23.200 *
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.510
High resolution limit [Å]	2.400 *	2.400 *
Rmerge	0.061 *	0.241 *
Total number of observations	42992 *
Number of reflections	6912 *
<I/σ(I)>	35.5	7.2
Completeness [%]	99.7	99.5
Redundancy	6.2	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.7	20 *	PEG MME 5000, ammonium sulphate, sodium acetate, pH 4.7, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	34 (mg/ml)
2	1	reservoir	sodium acetate	0.1 (M)	pH4.7
3	1	reservoir	PEG5000 MME	30 (%)
4	1	reservoir	ammonium sulfate	0.2 (M)