2HL6 | pdb_00002hl6

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3TGL	PDB ENTRY 3TGL

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	10	298	2.05M Ammoniumsulfate, 0.09M CAPS, 10% Ethyleneglycol , pH 10.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K

Crystal Properties
Matthews coefficient	Solvent content
2.6	52.71

Symmetry
Space Group	C 1 2 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	MAR scanner 345 mm plate		2003-03-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID13	0.934	ESRF	ID13

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.55	39.21	48.1	0.071	0.071	6.2	2.8	227158	81359	2	2	15.095

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.55	1.63	46.3		0.347	0.347	2.1	2.6	11375

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	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 3TGL	1.55	39.21	227158	81358	4079	96.03	0.165	0.165	0.163	0.18	0.196	0.21	RANDOM	13.15

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]
-0.08		-0.61	-0.13		-0.54

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.393
r_dihedral_angle_3_deg	11.601
r_dihedral_angle_4_deg	9.659
r_dihedral_angle_1_deg	6.07
r_scangle_it	3.425
r_scbond_it	2.364
r_angle_refined_deg	1.427
r_mcangle_it	1.316
r_mcbond_it	1.092
r_angle_other_deg	0.934

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3988
Nucleic Acid Atoms
Solvent Atoms	617
Heterogen Atoms	180

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.393
r_dihedral_angle_3_deg	11.601
r_dihedral_angle_4_deg	9.659
r_dihedral_angle_1_deg	6.07
r_scangle_it	3.425
r_scbond_it	2.364
r_angle_refined_deg	1.427
r_mcangle_it	1.316
r_mcbond_it	1.092
r_angle_other_deg	0.934
r_symmetry_vdw_other	0.266
r_mcbond_other	0.223
r_nbd_refined	0.215
r_nbd_other	0.198
r_nbtor_refined	0.181
r_symmetry_hbond_refined	0.151
r_xyhbond_nbd_refined	0.138
r_nbtor_other	0.091
r_chiral_restr	0.084
r_symmetry_vdw_refined	0.076
r_bond_refined_d	0.012
r_gen_planes_refined	0.006
r_bond_other_d	0.002
r_gen_planes_other	0.002

.id_divider{ color: #ccc; padding: 0 10px 0 10px; } .extended_id_info{ color: #ccc; font-size: 18px; position: relative; top: -10px; left:-5px; } 2HL6 | pdb_00002hl6