4XDQ

Crystal structure of a Glycoside hydrolase family protein (Rv0315 ortholog) from Mycobacterium thermorestibile

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	2014-12-04
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 43 21 2
Unit cell lengths	74.550, 74.550, 95.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.350
R-factor	0.1264
Rwork	0.125
R-free	0.14790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rq0
RMSD bond length	0.007
RMSD bond angle	1.361
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	BALBES
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.390
High resolution limit [Å]	1.350	6.040	1.350
Rmerge	0.059	0.034	0.532
Rmeas	0.061	0.036	0.552
Total number of observations	860877
Number of reflections	59755	794	4366
<I/σ(I)>	28.25	64.55	5.4
Completeness [%]	100.0	98.9	100
Redundancy	14.4		14.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	MythA.18623.a.B2.PS02026 at 20.8 mg/mL against JCSG+ screen condition G5, 5 mM CoCl2, 5 mM CdCl2, 5 mM MgCl2, 5 mM NiCl2, 0.1 M Hepes pH 7.5, 15% PEG 3350 supplemented with 20 % EG as cryo