Experiment: 2UZJ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1DKI	PDB ENTRY 1DKI

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				0.2 M (NH4)2SO4, 0.1 M NA-ACETATE, PH 4.0, 20 % PEG4000. PROTEIN KONCENTRATION WAS 0.07 MM (IN 20 MM NA-ACETATE, PH 5.0).

Crystal Properties
Matthews coefficient	Solvent content
2.08	40.52

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	RIGAKU IMAGE PLATE	MIRRORS. MSC-CONFOCAL MAXFLUX	2008-06-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RUH3R

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	1.55	21.48	90.1	0.09	15.32	4.7		63795

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	1.55	1.59	55.9		0.77	0.97	2

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1DKI	1.55	21.48	60554	3238	90	0.183	0.181	0.1758	0.227	0.2222	RANDOM	13.33

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]
0.05		0.01	-0.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.676
r_dihedral_angle_3_deg	12.48
r_dihedral_angle_4_deg	8.633
r_dihedral_angle_1_deg	5.777
r_scangle_it	4.409
r_scbond_it	3.134
r_mcangle_it	1.855
r_angle_refined_deg	1.341
r_mcbond_it	1.325
r_nbtor_refined	0.303

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.676
r_dihedral_angle_3_deg	12.48
r_dihedral_angle_4_deg	8.633
r_dihedral_angle_1_deg	5.777
r_scangle_it	4.409
r_scbond_it	3.134
r_mcangle_it	1.855
r_angle_refined_deg	1.341
r_mcbond_it	1.325
r_nbtor_refined	0.303
r_symmetry_vdw_refined	0.22
r_nbd_refined	0.199
r_xyhbond_nbd_refined	0.108
r_chiral_restr	0.094
r_symmetry_hbond_refined	0.092
r_bond_refined_d	0.015
r_gen_planes_refined	0.006
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