3P67

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1H50	PDB ENTRY 1H50

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.2	293	100mM sodium cacodylate, 100 mM sodium acetate, 16-18% isopropanol, pH 6.2, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.15	42.78

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	RIGAKU RAXIS IV++		2008-05-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007	1.542

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	1.5	54.554	99.8	0.054	0.054	19.6	4.5	56705	56705

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Rrim I (All)	Rpim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.5	1.58	100		0.164	0.164	0.188	0.089	4.3	4.3	8161

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 1H50	1.5	16.35	56644	2872	99.87	0.147	0.1458	0.1706	RANDOM	14.5332

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]
0.01			0.01		-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.756
r_dihedral_angle_4_deg	15.243
r_dihedral_angle_3_deg	12.626
r_dihedral_angle_1_deg	5.471
r_sphericity_free	3.262
r_scangle_it	2.238
r_scbond_it	1.658
r_sphericity_bonded	1.385
r_angle_refined_deg	1.212
r_mcangle_it	1.076

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.756
r_dihedral_angle_4_deg	15.243
r_dihedral_angle_3_deg	12.626
r_dihedral_angle_1_deg	5.471
r_sphericity_free	3.262
r_scangle_it	2.238
r_scbond_it	1.658
r_sphericity_bonded	1.385
r_angle_refined_deg	1.212
r_mcangle_it	1.076
r_angle_other_deg	0.976
r_rigid_bond_restr	0.897
r_mcbond_it	0.775
r_mcbond_other	0.303
r_symmetry_vdw_other	0.271
r_nbd_other	0.205
r_nbd_refined	0.204
r_nbtor_refined	0.176
r_symmetry_vdw_refined	0.166
r_symmetry_hbond_refined	0.137
r_xyhbond_nbd_refined	0.109
r_nbtor_other	0.083
r_chiral_restr	0.072
r_bond_other_d	0.008
r_bond_refined_d	0.007
r_gen_planes_refined	0.005
r_gen_planes_other	0.001