Experiment: 2CD9

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
other		THERMOPLASMA ACIDOPHILUM GDH

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				12 % PEG, 0.1 M MES (PH 5.75), 3% (V/V) PROPAN-2-OL

Crystal Properties
Matthews coefficient	Solvent content
2.7	53.8

Symmetry
Space Group	P 21 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100				2004-06-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-3		ESRF	ID14-3

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.8	38.1	96.7	0.07	12.8	3.6		73910			18.14

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.8	1.9	92.9		0.27	4	3.5

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	THERMOPLASMA ACIDOPHILUM GDH	1.8	141.42	77521	3905	96.2	0.193	0.191	0.23	RANDOM	20.62

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]
-0.039			1.092		-1.053

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.984
r_dihedral_angle_4_deg	17.797
r_dihedral_angle_3_deg	13.61
r_dihedral_angle_1_deg	6.063
r_scangle_it	3.695
r_scbond_it	2.515
r_angle_refined_deg	1.509
r_mcangle_it	1.486
r_mcbond_it	1.092
r_nbtor_refined	0.307

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.984
r_dihedral_angle_4_deg	17.797
r_dihedral_angle_3_deg	13.61
r_dihedral_angle_1_deg	6.063
r_scangle_it	3.695
r_scbond_it	2.515
r_angle_refined_deg	1.509
r_mcangle_it	1.486
r_mcbond_it	1.092
r_nbtor_refined	0.307
r_nbd_refined	0.204
r_symmetry_vdw_refined	0.177
r_xyhbond_nbd_refined	0.159
r_symmetry_hbond_refined	0.15
r_chiral_restr	0.105
r_bond_refined_d	0.016
r_gen_planes_refined	0.007
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded