3ILZ | pdb_00003ilz

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7.2	291	1.0M NaCac 0.1M NaH3OAc, pH 7.2, VAPOR DIFFUSION, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
4.02	69.43

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	MAR scanner 345 mm plate		2004-01-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU ULTRAX 18	1.5418

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	1.85	31.47	98.7	0.059	0.059	7.8	8.2		47773	1	1

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)
	1.85	1.898	98.9		0.383	0.383	2	7.8	2964

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1BSX	1.85	31.47	45966	2172	100	0.152	0.15	0.18	0.188	0.2	RANDOM	29.418

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]
0.07			-0.36		0.29

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.429
r_scangle_it	6.155
r_scbond_it	4.262
r_angle_refined_deg	3.078
r_angle_other_deg	3.047
r_mcangle_it	2.813
r_mcbond_it	1.719
r_xyhbond_nbd_refined	0.275
r_nbd_refined	0.274
r_nbd_other	0.273

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.429
r_scangle_it	6.155
r_scbond_it	4.262
r_angle_refined_deg	3.078
r_angle_other_deg	3.047
r_mcangle_it	2.813
r_mcbond_it	1.719
r_xyhbond_nbd_refined	0.275
r_nbd_refined	0.274
r_nbd_other	0.273
r_symmetry_vdw_other	0.253
r_symmetry_hbond_refined	0.251
r_chiral_restr	0.171
r_nbtor_other	0.135
r_symmetry_vdw_refined	0.101
r_gen_planes_other	0.039
r_bond_refined_d	0.037
r_gen_planes_refined	0.026
r_bond_other_d	0.013

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2136
Nucleic Acid Atoms
Solvent Atoms	477
Heterogen Atoms	24

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