1REJ

Crystal structure of cAMP-dependent protein kinase complexed with balanol analog 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	105
Detector technology	IMAGE PLATE
Collection date	1997-11-18
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	53.500, 72.100, 97.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.200
Rwork	0.208
R-free	0.29100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bx6
RMSD bond length	0.010
RMSD bond angle	2.900
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.067	0.380
Number of reflections	18400
Completeness [%]	93.0	96.2
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	4 *	MPD, Bicine, Tris-HCl, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	4.9 (mg/ml)
2	1	drop	BD1	0.5 (mM)
3	1	drop	MPD	3.3 (%)
4	1	drop	bicine	100 (mM)	pH8.0
5	1	reservoir	Tris-HCl	100 (mM)	pH7.5
6	1	reservoir	MPD	15 (%)