1CCJ

CONFORMER SELECTION BY LIGAND BINDING OBSERVED WITH PROTEIN CRYSTALLOGRAPHY

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	290
Detector technology	AREA DETECTOR
Collection date	1995-12
Detector	SIEMENS
Spacegroup name	P 21 21 21
Unit cell lengths	108.300, 77.140, 51.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	5.000 - 2.100
R-factor	0.18 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cca
RMSD bond length	0.015
RMSD bond angle	23.400 *
Data reduction software	XENGEN
Data scaling software	XENGEN
Phasing software	X-PLOR (3.1)
Refinement software	XTALVIEW

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]		2.160
High resolution limit [Å]	2.100	2.070
Rmerge	0.054	0.431 *
Number of reflections	23195 *
<I/σ(I)>	20.6	2.1
Completeness [%]	82.0	56
Redundancy	1.8	1.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	6 *		DIALYSIS AGAINST DISTILLED WATER, dialaysis

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	CCP	0.17 (mM)
2	1	drop	potassium phosphate	70-110 (mM)
3	1	drop	MPD	8.3 (%)
4	1	reservoir	MPD	25 (%)