1NF8

Crystal structure of PhzD protein active site mutant with substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-07-15
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	68.400, 77.010, 82.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.600
R-factor	0.134
Rwork	0.134
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Native structure
RMSD bond length	0.008
RMSD bond angle	0.026
Data reduction software	CrystalClear ((MSC/RIGAKU))
Data scaling software	d*TREK
Phasing software	SHELX
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.700
High resolution limit [Å]	1.600	1.600
Rmerge	0.042	0.207
Total number of observations	82842 *
Number of reflections	27572
<I/σ(I)>	22	3.1
Completeness [%]	99.7	99
Redundancy	3	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	10-20% polyethylene glycol 4000, 0.2M ammonium formate, 0.2% beta-octylglucoside, 1mM isochorismate, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	PEG4000	10 (%)
2	1	drop	ammonium formate	0.2 (M)
3	1	reservoir	PEG4000	10-20 (%)
4	1	reservoir	ammonium formate	0.2 (M)
5	1	drop	protein	17 (mg/ml)