3KEP | pdb_00003kep

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	294	100mM HEPES, 25% PEG 3350, 200mM NaCl, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K

Crystal Properties
Matthews coefficient	Solvent content
2.75	55.29

Symmetry
Space Group	P 43 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	RAYONIX MX225HE		2009-08-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 31-ID	0.97929	APS	31-ID

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	1.82	28.78	99.9	0.095	22.9	29.1		41497			23.1

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.82	1.92	100		0.546	8.8	29.4	5943

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	SAD	THROUGHOUT	1.82	27.67	41422	2088	99.93	0.214	0.213	0.22	0.244	0.25	RANDOM	29.85

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]
-0.01			-0.01		0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.471
r_dihedral_angle_3_deg	13.111
r_dihedral_angle_4_deg	10.818
r_dihedral_angle_1_deg	5.85
r_scangle_it	4.306
r_scbond_it	3.047
r_mcangle_it	2.087
r_mcbond_it	1.795
r_angle_refined_deg	1.662
r_angle_other_deg	0.953

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2293
Nucleic Acid Atoms
Solvent Atoms	234
Heterogen Atoms	68

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.471
r_dihedral_angle_3_deg	13.111
r_dihedral_angle_4_deg	10.818
r_dihedral_angle_1_deg	5.85
r_scangle_it	4.306
r_scbond_it	3.047
r_mcangle_it	2.087
r_mcbond_it	1.795
r_angle_refined_deg	1.662
r_angle_other_deg	0.953
r_mcbond_other	0.364
r_symmetry_vdw_other	0.219
r_nbd_refined	0.209
r_nbd_other	0.199
r_nbtor_refined	0.191
r_xyhbond_nbd_refined	0.191
r_symmetry_vdw_refined	0.147
r_symmetry_hbond_refined	0.107
r_chiral_restr	0.1
r_nbtor_other	0.088
r_xyhbond_nbd_other	0.025
r_bond_refined_d	0.02
r_gen_planes_refined	0.008
r_bond_other_d	0.001
r_gen_planes_other	0.001

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