1KPI

Crystal Structure of mycolic acid cyclopropane synthase CmaA2 complexed with SAH and DDDMAB

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	2001-03-10
Detector	ADSC QUANTUM 4
Wavelength(s)	1.000
Spacegroup name	I 41 2 2
Unit cell lengths	106.710, 106.710, 227.498
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 * - 2.650
R-factor	0.208
Rwork	0.208
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008 *
RMSD bond angle	1.320 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.820
High resolution limit [Å]	2.500 *	2.650
Rmerge	0.062 *	0.240 *
Total number of observations	94665 *
Number of reflections	21781
<I/σ(I)>	16.2	3.8
Completeness [%]	96.1	78.3
Redundancy	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	19 *	ammonium sulfate, TRIS, SAH, DDDMAB, pH 8.5, VAPOR DIFFUSION, HANGING DROP at 292K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	SAH	0.5-2 (mM)
2	1	drop	DDDMAB	0.100-0.200 (mM)
3	1	drop	protein	7-10 (mg/ml)
4	1	reservoir	ammonium sulfate	1.8 (M)
5	1	reservoir	Tris-HCl	0.1 (M)	pH8.5