Experiment: 3G35

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.7	292	Potassium Phosphate, pH 8.7, vapor diffusion, hanging drop, temperature 292K

Crystal Properties
Matthews coefficient	Solvent content
2.04	39.69

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	ADSC QUANTUM Q315r	mirrors	2008-07-28		SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.3.1	1.11587	ALS	8.3.1

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	1.41	50	98.6	0.053		2.5		84626		-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)
	1.41	1.46	94		0.334		2.2	8057

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 1YLJ	1.41	35.36	84588	4258	98.31	0.156	0.155	0.182	RANDOM	16.826

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]
-0.22		0.04	0.05		0.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.723
r_dihedral_angle_3_deg	11.932
r_dihedral_angle_4_deg	11.813
r_dihedral_angle_1_deg	5.575
r_rigid_bond_restr	3.81
r_scbond_it	3.549
r_scangle_it	3.194
r_sphericity_free	2.514
r_sphericity_bonded	2.119
r_angle_refined_deg	1.164

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.723
r_dihedral_angle_3_deg	11.932
r_dihedral_angle_4_deg	11.813
r_dihedral_angle_1_deg	5.575
r_rigid_bond_restr	3.81
r_scbond_it	3.549
r_scangle_it	3.194
r_sphericity_free	2.514
r_sphericity_bonded	2.119
r_angle_refined_deg	1.164
r_mcangle_it	1.114
r_mcbond_it	0.722
r_nbtor_refined	0.303
r_nbd_refined	0.191
r_symmetry_vdw_refined	0.174
r_symmetry_hbond_refined	0.134
r_xyhbond_nbd_refined	0.105
r_chiral_restr	0.073
r_bond_refined_d	0.007
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3996
Nucleic Acid Atoms
Solvent Atoms	607
Heterogen Atoms	134