3WLJ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1X39	PDB ENTRY 1X39

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	277	75mM HEPES-NaOH pH7.0 buffer, 1.2% PEG 400, 1.7M ammonium sulphate , pH 7.00, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
3.55	65.33

Symmetry
Space Group	P 43 21 2

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	RH COATED SI MIRROR	2005-11-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 14-ID-B	1.12714	APS	14-ID-B

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	1.67	34.18	99	0.052	57.8	13.3		101919

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	1.67	1.72	94.7		0.619	1.11	7.1

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 1X39	1.67	34.18	101919	5362	98.96	0.16009	0.15879	0.18478	RANDOM	26.369

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]
0.3			0.3		-0.6

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.021
r_dihedral_angle_3_deg	13.357
r_dihedral_angle_4_deg	13.005
r_dihedral_angle_1_deg	5.983
r_rigid_bond_restr	5.169
r_scbond_it	4.696
r_sphericity_free	4.546
r_sphericity_bonded	4.463
r_scangle_it	4.193
r_mcangle_it	1.518

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.021
r_dihedral_angle_3_deg	13.357
r_dihedral_angle_4_deg	13.005
r_dihedral_angle_1_deg	5.983
r_rigid_bond_restr	5.169
r_scbond_it	4.696
r_sphericity_free	4.546
r_sphericity_bonded	4.463
r_scangle_it	4.193
r_mcangle_it	1.518
r_angle_refined_deg	1.408
r_mcbond_it	1.024
r_nbtor_refined	0.308
r_symmetry_vdw_refined	0.234
r_symmetry_hbond_refined	0.217
r_nbd_refined	0.2
r_xyhbond_nbd_refined	0.146
r_chiral_restr	0.098
r_bond_refined_d	0.013
r_gen_planes_refined	0.005
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other