5IF9

Crystal Structure of Cobyrinic Acid a,c-diamide synthase from Mycobacterium smegmatis with bound ATP analog and Magnesium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2015-08-07
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 41 21 2
Unit cell lengths	88.400, 88.400, 120.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.200 - 1.800
R-factor	0.1615
Rwork	0.160
R-free	0.19140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pfs
RMSD bond length	0.006
RMSD bond angle	0.831
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((dev_2328: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.070	0.524
Number of reflections	44831
<I/σ(I)>	20.12	3.73
Completeness [%]	100.0	100
Redundancy	8.12	8.18
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	289	EBS INTERNAL TRACKING NUMBER 500 MM NACL, 2 MM DTT, 0.025% SODIUM AZIDE, 5% GLYCEROL, 0.4 UL X 0.4 UL DROP WITH JCSG SCREEN CONDITION F3: 20% (V/V) MPD, 100 MM TRIS PH 8.0; 3 DAY SOAK WITH 5 MM AMPPNP + 5 MM MGCL2; 20% ETHYLENE GLYCOL CRYOPROTECTANT