3R20

Crystal structure of cytidylate kinase from Mycobacterium smegmatis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97946
Spacegroup name	P 3 2 1
Unit cell lengths	96.220, 96.220, 43.150
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.000
R-factor	0.1705
Rwork	0.168
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3r8c
RMSD bond length	0.014
RMSD bond angle	1.341
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.072	0.023	0.416
Number of reflections	15632	202	1114
<I/σ(I)>	21.82	64.69	3.94
Completeness [%]	98.8	97.6	94.2
Redundancy	7.8		5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	MysmA.00663.a.A1 PS00600 at 37.2 mg/mL against JCSG+ screen condition E2. 0.2 M NaCl, 0.1 M sodium cacodylate pH 6.5, 2 M ammonium sulfate with 25% ethylene glycol as cryo-protectant, crystal tracking ID 215891e2, VAPOR DIFFUSION, SITTING DROP, temperature 289K