1L1E

Crystal Structure of Mycolic Acid Cyclopropane Synthase PcaA Complexed with S-adenosyl-L-homocysteine

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	2000-08-20
Detector	ADSC QUANTUM 4
Wavelength(s)	1
Spacegroup name	P 65
Unit cell lengths	45.340, 45.340, 446.020
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.210 - 2.000
R-factor	0.222
Rwork	0.222
R-free	0.27000
Structure solution method	MAD
RMSD bond length	0.007
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHARP
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.070
High resolution limit [Å]	2.000	2.000
Number of reflections	33305
Completeness [%]	98.0	93.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	292	PEG 6000, sodium acetate, n-octanoylsucrose, S-adenosyl-L-homocysteine, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 292K
1	VAPOR DIFFUSION, HANGING DROP	4.8	292	PEG 6000, sodium acetate, n-octanoylsucrose, S-adenosyl-L-homocysteine, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 292K