4BO6

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4BNW	PDB ENTRY 4BNW, LIGAND-FREE

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		0.24 M SODIUM MALONATE PH 7.0, 20% (W/V) PEG3350, 1 MM 2,3-DIHYDROINDOL-1-YL-(2-THIOPHEN- 3-YL-1,3-THIAZOL-4-YL)METHANONE, FINAL PROTEIN CONCENTRATION 5 MG/ML

Crystal Properties
Matthews coefficient	Solvent content
1.95	36.81

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	CCD	MARRESEARCH	MIRRORS	2012-09-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MAX II BEAMLINE I911-2		MAX II	I911-2

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	2.8	15.93	88.2	0.1	10.5	4.4		19603		-3	34.7

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	2.8	2.97	79.9		0.4	3.7	4.6

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 4BNW, LIGAND-FREE	2.8	15.94	18605	965	87.52	0.19968	0.19679	0.25537	RANDOM	38.305

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]
-1.2			-1.9		3.11

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.206
r_dihedral_angle_3_deg	14.327
r_dihedral_angle_4_deg	14.272
r_dihedral_angle_1_deg	5.727
r_mcangle_it	4.109
r_scbond_it	2.559
r_mcbond_it	2.445
r_mcbond_other	2.445
r_angle_refined_deg	1.397
r_angle_other_deg	1.213

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.206
r_dihedral_angle_3_deg	14.327
r_dihedral_angle_4_deg	14.272
r_dihedral_angle_1_deg	5.727
r_mcangle_it	4.109
r_scbond_it	2.559
r_mcbond_it	2.445
r_mcbond_other	2.445
r_angle_refined_deg	1.397
r_angle_other_deg	1.213
r_chiral_restr	0.065
r_bond_refined_d	0.011
r_bond_other_d	0.006
r_gen_planes_refined	0.006
r_gen_planes_other	0.005
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded