1CXF

COMPLEX OF A (D229N/E257Q) DOUBLE MUTANT CGTASE FROM BACILLUS CIRCULANS STRAIN 251 WITH MALTOTETRAOSE AT 120 K AND PH 9.1 OBTAINED AFTER SOAKING THE CRYSTAL WITH ALPHA-CYCLODEXTRIN

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		9.1		pH 9.1

Crystal Properties
Matthews coefficient	Solvent content
2.9	57.64

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 116.84	α = 90
b = 110	β = 90
c = 67.42	γ = 90

Symmetry
Space Group	P 21 21 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	120	DIFFRACTOMETER	ENRAF-NONIUS FAST		1994-12-22	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1

Data Collection

Refinement

Statistics
Diffraction ID	Structure Solution Method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION		2.1	8	19116			0.19		0.2

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]

RMS Deviations
Key	Refinement Restraint Deviation
t_dihedral_angle_d	18.6
t_angle_deg	1.1
t_it	0.96
t_nbd	0.016
t_gen_planes	0.01
t_bond_d	0.009
t_incorr_chiral_ct
t_pseud_angle
t_trig_c_planes

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	5264
Nucleic Acid Atoms
Solvent Atoms	310
Heterogen Atoms	202

Software

Software
Software Name	Purpose
MADNES	data collection
TNT	refinement
MADNES	data reduction

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.