2H9F

CRYSTAL STRUCTURE OF a PrpF family methylaconitate isomerase (PA0793) FROM PSEUDOMONAS AERUGINOSA AT 1.95 A RESOLUTION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL1-5
Synchrotron site	SSRL
Beamline	BL1-5
Temperature [K]	100
Detector technology	CCD
Collection date	2006-05-25
Detector	ADSC QUANTUM 315
Wavelength(s)	0.976240
Spacegroup name	I 41 2 2
Unit cell lengths	148.690, 148.690, 141.085
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.020 - 1.950
R-factor	0.169
Rwork	0.168
R-free	0.19600
Structure solution method	SAD
RMSD bond length	0.017
RMSD bond angle	1.551
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELXD
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.036		2.040
High resolution limit [Å]	1.950	3.230	1.950
Rmerge	0.091	0.070	0.938
Number of reflections	57509
<I/σ(I)>	14.54	32.3	2.25
Completeness [%]	100.0	99.8	100
Redundancy	8.58		7.36

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5	277	1.8M (NH4)2SO4, 0.01M CoCl2, 0.1M MES, pH 6.5, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 277K