5KWI

M.tb Ag85C modified at C209 by adamantyl-ebselen

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	80
Detector technology	CCD
Collection date	2015-06-26
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 43 21 2
Unit cell lengths	63.405, 63.405, 160.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.850 - 1.300
R-factor	0.166
Rwork	0.166
R-free	0.17600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qdu
RMSD bond length	0.006
RMSD bond angle	1.155
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (DEV_1839)

Data quality characteristics

	Overall
Low resolution limit [Å]	40.850
High resolution limit [Å]	1.300
Number of reflections	81206
<I/σ(I)>	20
Completeness [%]	99.9
Redundancy	13

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	289.15	0.1 M BIS-TRIS pH 5.5, 25 % w/v polyethylene glycol 3,350