4EX9

Crystal structure of the prealnumycin C-glycosynthase AlnA in complex with ribulose 5-phosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-01-01
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.8726
Spacegroup name	I 41 3 2
Unit cell lengths	168.790, 168.790, 168.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 3.150
R-factor	0.22084
Rwork	0.220
R-free	0.24838
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	native AlnA
RMSD bond length	0.004
RMSD bond angle	0.873
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]	50.000	50.000	3.320
High resolution limit [Å]	3.150	9.960	3.150
Rmerge	0.154	0.059	0.807
Number of reflections	7414
<I/σ(I)>	10.1	24.4	2.5
Completeness [%]	100.0	99	100
Redundancy	7.7	6.4	7.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	277	20% PEG3000, 0.15M calcium acetate, 0.1M MIB buffer, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K