5W07

CRYSTAL STRUCTURE OF THE INHA FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH AN12855, EBSI 4333.

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	2014-04-17
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	I 41 2 2
Unit cell lengths	94.080, 94.080, 184.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.903 - 2.650
R-factor	0.173
Rwork	0.172
R-free	0.19800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.693
Phasing software	PHASER
Refinement software	PHENIX (1.9_1675)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.903	2.720
High resolution limit [Å]	2.650	2.650
Rmerge	0.063	0.561
Number of reflections	12408
<I/σ(I)>	26.8	3.8
Completeness [%]	99.6	100
Redundancy	9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.8	289	INHA, ENOYL-ACP REDUCTASE FROM MYCOBACTERIUM TUBERCULOSIS, R5645 AT 10.0 MG/ML (350UM), BATCH NUMBER 1605003A, IN 20MM PIPES PH 7.3, 50 MM NACL, WITH 0.88MM AN12855 (EBSI4333) AGAINST RIGAKUREAGENTS MORPHEUS SCREEN D6: 10% PEG 8000, 20% ETHYLENE GLYCOL, 100MM MOPS/HEPES-NA PH 7.5, 20MM EACH 1,6-HEXANEDIOL, 1-BUTANOL, (RS)-1,2-PROPANEDIOL, 2- PROPANOL, 1,4-BUTANEDIOL, 1,3-PROPANEDIOL; DIRECT CRYO; CRYSTAL TRACKING ID 254099C3 (VXD5-6), PH 6.80, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 289K