3SBX

Crystal structure of a putative uncharacterized protein from Mycobacterium marinum bound to adenosine 5'-monophosphate AMP

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	2011-04-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97740
Spacegroup name	P 1
Unit cell lengths	67.240, 80.120, 85.690
Unit cell angles	106.70, 90.13, 98.81

Refinement procedure

Resolution	50.000 - 2.500
R-factor	0.24468
Rwork	0.242
R-free	0.28752
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qua
RMSD bond length	0.009
RMSD bond angle	1.253
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		2.560
High resolution limit [Å]	2.500	11.180	2.500
Rmerge	0.057	0.015	0.340
Number of reflections	52931
<I/σ(I)>	11.16	38.75	2.2
Completeness [%]	90.4	85.6	94.8
Redundancy	1.8		1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	289	MymaA.00620.b.A1 PW29922 at 27.2 mg/mL against JCSG+ screen condition C1, 0.2 M NaCl, 0.1 M phosphate/citrate pH 4.2, 20% PEG 8000 with 25% ethylene glycol as cryo-protection reagent, crystal tracking ID 218867c1, VAPOR DIFFUSION, SITTING DROP, temperature 289K