4HEC

Crystal structure of a putative uncharacterized protein from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2012-08-31
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	42.780, 76.720, 106.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.390 - 1.800
R-factor	0.1904
Rwork	0.188
R-free	0.22770
Structure solution method	SAD
Starting model (for MR)	de novo phasing with iodide ions
RMSD bond length	0.014
RMSD bond angle	1.652
Data scaling software	XSCALE
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.036	0.013	0.434
Number of reflections	32926	444	2329
<I/σ(I)>	27.29	102.63	2.44
Completeness [%]	99.1	98	96.4
Redundancy	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	EMBio JCSG+ B4: 10% PEG 8000, 8% Ethylene glycol, 100mM HEPES pH 7.5; MytuD.18400.a.A1.PS01434 at 12.8mg/ml + 2.5mM AMPPNP and MgCl2, cryo: 20% EG; the structure was solved via iodide SAD: a crystal was soaked in reservoir plus 20% ethylene glycol and 750mM NaI, anomalous amplitudes are deposited, VAPOR DIFFUSION, SITTING DROP, temperature 290K