2ZO5

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2OT4	PDB ENTRY 2OT4

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5	278	The drop contained 5ml of enzyme solution (14.5mg/ml) in 0.005M Tris-borat buffer (PH8.7) and 5ml reservoir solution. the reservoir solution contained 27% PEG400, 0.18M sodium citrate in 0.09M TRIS buffer (PH8.5), Complex with azide ion was obtained by soaking crystal in reservoir solution with 20mM sodium azide by 30 minute, VAPOR DIFFUSION, HANGING DROP, temperature 278K

Crystal Properties
Matthews coefficient	Solvent content
5.04	75.58

Symmetry
Space Group	P 21 3

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MAR CCD 165 mm			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X13		EMBL/DESY, HAMBURG	X13

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	1.7	13	98.6	0.058	21			270000

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	1.7	1.71	98.3		0.489

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	PDB ENTRY 2OT4	1.7	11.99	243353	12944	98.37	0.1521	0.15128	0.16763	RANDOM	16.487

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
r_dihedral_angle_2_deg	36.318
r_dihedral_angle_4_deg	17.321
r_dihedral_angle_3_deg	12.258
r_dihedral_angle_1_deg	6.013
r_scangle_it	3.039
r_scbond_it	1.971
r_angle_refined_deg	1.519
r_mcangle_it	1.287
r_angle_other_deg	0.947
r_mcbond_it	0.754

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.318
r_dihedral_angle_4_deg	17.321
r_dihedral_angle_3_deg	12.258
r_dihedral_angle_1_deg	6.013
r_scangle_it	3.039
r_scbond_it	1.971
r_angle_refined_deg	1.519
r_mcangle_it	1.287
r_angle_other_deg	0.947
r_mcbond_it	0.754
r_symmetry_vdw_other	0.297
r_symmetry_vdw_refined	0.285
r_symmetry_metal_ion_refined	0.236
r_mcbond_other	0.231
r_nbd_refined	0.224
r_nbd_other	0.211
r_nbtor_refined	0.188
r_xyhbond_nbd_refined	0.123
r_symmetry_hbond_refined	0.121
r_nbtor_other	0.093
r_chiral_restr	0.088
r_metal_ion_refined	0.087
r_bond_refined_d	0.018
r_gen_planes_refined	0.014
r_bond_other_d	0.002
r_gen_planes_other	0.001