4EX8

Crystal structure of the prealnumycin C-glycosynthase AlnA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-11-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	I 41 3 2
Unit cell lengths	167.897, 167.897, 167.897
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.960 - 2.100
R-factor	0.17375
Rwork	0.172
R-free	0.20055
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vkm
RMSD bond length	0.022
RMSD bond angle	1.668
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	83.920	83.920	2.100
High resolution limit [Å]	2.100	6.640	2.100
Rmerge	0.078	0.038	0.565
Number of reflections	23665
<I/σ(I)>	12.5	35	2.8
Completeness [%]	99.4	88.5	100
Redundancy	6	5.2	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	277	20% PEG 3000, 0.2M calcium acetate, 0.1M MIB buffer, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K