4DIE

Crystal structure of a cytidylate kinase CmK from Mycobacterium abscessus bound to cytidine-5'-monophosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976
Spacegroup name	P 1 21 1
Unit cell lengths	70.760, 96.520, 78.790
Unit cell angles	90.00, 97.22, 90.00

Refinement procedure

Resolution	50.000 - 2.650
R-factor	0.233
Rwork	0.231
R-free	0.27000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3r8c
RMSD bond length	0.010
RMSD bond angle	1.472
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		2.720
High resolution limit [Å]	2.650	11.850	2.650
Rmerge	0.086	0.016	0.541
Number of reflections	30247	354	2242
<I/σ(I)>	16.56	63.45	3.07
Completeness [%]	98.6	96.2	98.2
Redundancy	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	MyabA.00663.a.A1 PW30208 at 27.9 mg/mL with 4 mM C5P and 4 mM ADP against JCSG+ screen condition E1, 0.1 M sodium cacodylate pH 6.5, 1 M trisodium citrate with 25% ethylene glycol as cryo-protectant, crystal tracking ID 220703e1, VAPOR DIFFUSION, SITTING DROP, temperature 289K