4RB4

Crystal structure of dodecameric iron-containing heptosyltransferase TibC in complex with ADP-D-beta-D-heptose at 3.9 angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	200
Detector technology	CCD
Collection date	2014-06-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791
Spacegroup name	P 1 21 1
Unit cell lengths	88.292, 313.196, 164.695
Unit cell angles	90.00, 101.26, 90.00

Refinement procedure

Resolution	20.040 - 3.880
R-factor	0.2826
Rwork	0.282
R-free	0.29457
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rap
RMSD bond length	0.015
RMSD bond angle	0.238
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall
Low resolution limit [Å]	20.040
High resolution limit [Å]	3.880
Number of reflections	75852
Completeness [%]	98.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	8% PEG 8000, 120mM magnesium acetate, 100mM MES buffer pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K