5VRN

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-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-31
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	C 2 2 21
Unit cell lengths	81.660, 100.940, 377.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.760 - 2.550
R-factor	0.237
Rwork	0.235
R-free	0.27300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.365
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.760	2.620
High resolution limit [Å]	2.550	2.550
Rmerge	0.121	0.506
Number of reflections	51162
<I/σ(I)>	11.72	3.1
Completeness [%]	99.4	99.7
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 (340UM), BATCH NUMBER 1526003A, IN 20MM PIPES PH 7.3, 50 MM NACL, WITH 3.5MM NADH (EBSI1852) AND 420UM AN3438 (EBSI4013) AGAINST OPTIMIZATION SCREEN ACR_PEGISH_AMAC_DMSO_ADA WELL E5: 0.1M ADA/NAOH PH6.8, 14.0% W/V PEG 4,000, 0.25M AMMONIUM ACETATE, AND CRYO-PROTECTED IN 40% MPD WITH 0.1MM OF EACH COMPOUND; CRYSTAL TRACKING ID 250075E5 (QLD9-3), PH 6.80, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 289K