5KWJ

M.tb Ag85C modified at C209 by amino-ebselen

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]	80
Detector technology	CCD
Collection date	2014-12-10
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	C 2 2 21
Unit cell lengths	88.474, 88.479, 161.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.507 - 2.010
R-factor	0.164
Rwork	0.162
R-free	0.19680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qdu
RMSD bond length	0.008
RMSD bond angle	1.090
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (dev_1833)

Data quality characteristics

	Overall
Low resolution limit [Å]	49.510
High resolution limit [Å]	2.010
Number of reflections	42348
<I/σ(I)>	20.91
Completeness [%]	99.3
Redundancy	14.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	289.15	0.1 M ammonium acetate, 0.05 HEPES pH 7.5, 12.5 % w/v polyethylene glycol 3,350