1OC6

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1OC5	PDB ENTRY 1OC5

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		PROTEIN WAS CONCENTRATED TO 20 MG/ML IN WATER. CRYSTALLISATION IN 200MM CALCIUM ACETATE IN 100MM HEPES BUFFER AT PH 7.0. PRECIPITANT WAS 18% POLYETHYLENE GLYCOL 8000.

Crystal Properties
Matthews coefficient	Solvent content
4.05	38.8

Symmetry
Space Group	P 21 21 21

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	MARRESEARCH		1999-10-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE BW7B		EMBL/DESY, HAMBURG	BW7B

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	1.5	20	99.5	0.07	17.2	3.7		54127

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	1.5	1.55	95		0.358	3.4	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	PDB ENTRY 1OC5	1.5	20	51648	2710	99.4	0.115	0.113	0.149	RANDOM	8.34

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]
-0.42			0.34		0.08

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.135
r_dihedral_angle_4_deg	19.858
r_dihedral_angle_3_deg	11.815
r_dihedral_angle_1_deg	5.674
r_scangle_it	3.609
r_scbond_it	2.489
r_mcangle_it	1.759
r_angle_refined_deg	1.704
r_angle_other_deg	1.357
r_mcbond_it	1.205

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.135
r_dihedral_angle_4_deg	19.858
r_dihedral_angle_3_deg	11.815
r_dihedral_angle_1_deg	5.674
r_scangle_it	3.609
r_scbond_it	2.489
r_mcangle_it	1.759
r_angle_refined_deg	1.704
r_angle_other_deg	1.357
r_mcbond_it	1.205
r_nbd_other	0.275
r_symmetry_vdw_other	0.229
r_nbd_refined	0.225
r_metal_ion_refined	0.137
r_xyhbond_nbd_refined	0.134
r_symmetry_vdw_refined	0.129
r_symmetry_hbond_refined	0.127
r_chiral_restr	0.108
r_nbtor_other	0.082
r_bond_refined_d	0.015
r_gen_planes_refined	0.009
r_gen_planes_other	0.003
r_bond_other_d	0.002
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_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