1OJJ

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7		HANGING DROPS 20MM TRIS-HCL PH7-8.5, 280 15-30% POLYETHYLENE GLYCOL 4000, pH 7.00

Crystal Properties
Matthews coefficient	Solvent content
2.4	47.5

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	CCD	MARRESEARCH	MIRRORS		M	SINGLE WAVELENGTH

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

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	1.4	15	99	0.033	35	3.6		157771

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	1.4	1.45	96		0.3	3.5	3.2

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	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1DYM	1.4	84.52	149738	7945	98.7	0.15	0.149	0.173	RANDOM	11.65

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]
0.17		-0.25	-0.31		0.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.314
r_dihedral_angle_4_deg	17.231
r_dihedral_angle_3_deg	12.129
r_dihedral_angle_1_deg	6.234
r_scangle_it	3.398
r_scbond_it	2.602
r_mcangle_it	1.664
r_angle_refined_deg	1.569
r_mcbond_it	1.426
r_angle_other_deg	0.848

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.314
r_dihedral_angle_4_deg	17.231
r_dihedral_angle_3_deg	12.129
r_dihedral_angle_1_deg	6.234
r_scangle_it	3.398
r_scbond_it	2.602
r_mcangle_it	1.664
r_angle_refined_deg	1.569
r_mcbond_it	1.426
r_angle_other_deg	0.848
r_mcbond_other	0.472
r_nbd_refined	0.213
r_symmetry_vdw_refined	0.211
r_symmetry_hbond_refined	0.208
r_nbd_other	0.189
r_symmetry_vdw_other	0.179
r_chiral_restr	0.096
r_xyhbond_nbd_refined	0.089
r_nbtor_other	0.083
r_bond_refined_d	0.012
r_gen_planes_refined	0.007
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_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