7S5M

Crystal Structure of a 8-amino-7-oxononanoate synthase/2-amino-3-ketobutyrate coenzyme A ligase from Mycobacterium smegmatis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-05-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	60.710, 108.940, 108.340
Unit cell angles	90.00, 94.65, 90.00

Refinement procedure

Resolution	46.230 - 2.250
R-factor	0.2315
Rwork	0.230
R-free	0.27430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wy7 as per Morda
RMSD bond length	0.007
RMSD bond angle	0.924
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.18 4274)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.310
High resolution limit [Å]	2.250	10.060	2.250
Rmerge	0.087	0.041	0.621
Rmeas	0.098	0.046	0.702
Number of reflections	65861	754	4777
<I/σ(I)>	11.07	28.22	2.31
Completeness [%]	98.8	96.3	97.5
Redundancy	4.536	4.199	4.603
CC(1/2)	0.997	0.998	0.837

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	287	Hampton Research PACT screen, condition F7: 200mM Sodium acetate, 100mM BisTris propane pH 6.5, 20% (w/V) PEG 3350: MysmA.00272.a.A1.PW28493 at 24.73mg/ml: tray 215578 F7: cryo: 20% EG: puck KFC7-1