3WMS

The crystal structure of Y195I mutant alpha-cyclodextrin glycosyltransferase from Paenibacillus macerans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-05-20
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 65
Unit cell lengths	102.589, 102.589, 114.371
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.641 - 2.300
R-factor	0.1762
Rwork	0.173
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bmw
RMSD bond length	0.003
RMSD bond angle	0.785
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASES
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.090	2.420
High resolution limit [Å]	2.300	2.300
Rmerge	0.095	0.502
Number of reflections	30397
<I/σ(I)>	4.2	4.2
Completeness [%]	100.0	100
Redundancy	10.1	10

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	298	30% PEG 4000, 0.2M Sodium acetate trihydrate, 0.1M Tris hydrochloride, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K