1RQP

Crystal structure and mechanism of a bacterial fluorinating enzyme

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2002-12-13
Detector	ADSC QUANTUM 4
Wavelength(s)	0.933, 0.9786, 0.9783, 0.8984
Spacegroup name	C 2 2 21
Unit cell lengths	75.908, 130.302, 183.435
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.000 * - 19.000 *
R-factor	0.16962
Rwork	0.167
R-free	0.21700 *
Structure solution method	MAD
RMSD bond length	0.017
RMSD bond angle	1.650 *
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	SOLVE
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.000	1.847
High resolution limit [Å]	1.900 *	1.900 *
Rmerge	0.110	0.440 *
Number of reflections	67204 *
<I/σ(I)>	2.8	1.5
Completeness [%]	94.0	93 *
Redundancy	4.8 *	7.7 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8 *	293	Dong, C., (2003) Acta Crystallogr.,Sect.D, 59, 2292. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG1000	22 (%)
2	1	reservoir	phosphate-citrate	0.1 (M)	pH4.2
3	1	reservoir		0.2 (M)
4	1	drop	Tris-HCl	25 (mM)	pH7.8
5	1	drop	protein	5 (mg/ml)