1PX0

Crystal structure of the haloalcohol dehalogenase HheC complexed with the haloalcohol mimic (R)-1-para-nitro-phenyl-2-azido-ethanol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2002-03-03
Detector	ADSC QUANTUM 4
Wavelength(s)	0.934
Spacegroup name	C 1 2 1
Unit cell lengths	146.703, 71.843, 97.310
Unit cell angles	90.00, 92.82, 90.00

Refinement procedure

Resolution	25.000 * - 1.900
R-factor	0.184
Rwork	0.184
R-free	0.19600 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pwx
RMSD bond length	0.005 *
RMSD bond angle	1.370 *
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.056	0.185
Total number of observations	1029109 *
Number of reflections	78669
<I/σ(I)>	23.5	5.8
Completeness [%]	98.7	93.9
Redundancy	4.5	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	293	ammonium sulfate, bis-tris buffer, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	7.5 (mg/ml)
2	1	reservoir		50 (mM)