Experiment: 2JCD

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.96	58.5

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	CCD	MARRESEARCH			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.1		BESSY	14.1

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	2.11	62	100	0.07	18.7	7.4		52924		3

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	2.11	2.18	100		0.28	5.3	7.5

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	MAD	THROUGHOUT	NONE	2.11	30	50255	2645	100	0.198	0.196	0.242	RANDOM	42.73

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]
-1.72			0.86		0.86

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.59
r_dihedral_angle_4_deg	16.248
r_dihedral_angle_3_deg	16.199
r_dihedral_angle_1_deg	5.576
r_scangle_it	3.559
r_scbond_it	2.281
r_mcangle_it	1.618
r_angle_refined_deg	1.417
r_mcbond_it	1.023
r_nbtor_refined	0.302

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.59
r_dihedral_angle_4_deg	16.248
r_dihedral_angle_3_deg	16.199
r_dihedral_angle_1_deg	5.576
r_scangle_it	3.559
r_scbond_it	2.281
r_mcangle_it	1.618
r_angle_refined_deg	1.417
r_mcbond_it	1.023
r_nbtor_refined	0.302
r_symmetry_vdw_refined	0.221
r_nbd_refined	0.213
r_xyhbond_nbd_refined	0.201
r_symmetry_hbond_refined	0.164
r_chiral_restr	0.101
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

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4975
Nucleic Acid Atoms
Solvent Atoms	437
Heterogen Atoms	32