Experiment: 3G31

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		8.7	292	Potassium Phosphate, pH 8.7, vapor diffusion, hanging drop, temperature 292K

Crystal Properties
Matthews coefficient	Solvent content
2.02	39.14

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	2008-04-11		SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.3.1		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	1.7	50	98.6	0.103	10.817	3.5		48267		-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)
	1.7	1.76	87.1		0.4		2.9

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	1.7	46.78	48236	2443	98.9	0.17	0.168	0.203	RANDOM	15.81

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]
-0.02		1.4	-0.44		1.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.194
r_dihedral_angle_4_deg	13.557
r_dihedral_angle_3_deg	12.329
r_dihedral_angle_1_deg	5.91
r_scangle_it	3.051
r_scbond_it	1.968
r_angle_refined_deg	1.668
r_mcangle_it	1.149
r_mcbond_it	0.714
r_nbtor_refined	0.3

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.194
r_dihedral_angle_4_deg	13.557
r_dihedral_angle_3_deg	12.329
r_dihedral_angle_1_deg	5.91
r_scangle_it	3.051
r_scbond_it	1.968
r_angle_refined_deg	1.668
r_mcangle_it	1.149
r_mcbond_it	0.714
r_nbtor_refined	0.3
r_nbd_refined	0.199
r_symmetry_vdw_refined	0.177
r_xyhbond_nbd_refined	0.118
r_chiral_restr	0.106
r_symmetry_hbond_refined	0.094
r_bond_refined_d	0.012
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3952
Nucleic Acid Atoms
Solvent Atoms	356
Heterogen Atoms	107