1MJ5

LINB (haloalkane dehalogenase) from sphingomonas paucimobilis UT26 at atomic resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2002-02-21
Detector	ADSC QUANTUM 4
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	46.390, 68.380, 80.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 * - 0.950
R-factor	0.1116
Rwork	0.112
R-free	0.14110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cv2
RMSD bond length	0.021
RMSD bond angle	2.994 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000 *	0.970
High resolution limit [Å]	0.950	0.950
Rmerge	0.066	0.367
Total number of observations	305643 *
Number of reflections	134922 *
<I/σ(I)>	12.5	2.1
Completeness [%]	83.4	79.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	200 mM MgCl2, 100 mM Tris HCl pH 8.5, 20% (w/v) PEG 4,000, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir		200 (mM)
2	1	reservoir	Tris-HCl	100 (mM)	pH8.5
3	1	reservoir	PEG4000	20 (%(w/v))
4	1	drop	protein	12 (mg/ml)