5T41

Crystal structure of Mycobacterium avium SerB2 mutant S275A/R279A at pH 6.6 with ethylene glycol bound at ACT- I domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-04
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.978
Spacegroup name	I 2 2 2
Unit cell lengths	68.817, 108.792, 132.174
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.999 - 3.149
R-factor	0.2428
Rwork	0.237
R-free	0.29290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p96
RMSD bond length	0.010
RMSD bond angle	1.216
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.9_1692)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.999	3.260
High resolution limit [Å]	3.150	3.150
Number of reflections	15906
<I/σ(I)>	6.01
Completeness [%]	95.8
Redundancy	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	293	24% PEG 8000, 0.2M Magnesium acetate tetrahydrate, 0.1M HEPES pH 6.6