3NJB

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1			290	200MM NAOAC, 100M BISTRISPROPANE, 20% PEG 3350; protein AT 27MG/ML, SOAKED IN 100MM BISTRISPROPANE, 25% PEG 3350, 400MM NAI; CRYO: 15% EDO, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K, pH 8.5

Crystal Properties
Matthews coefficient	Solvent content
3.04	59

Symmetry
Space Group	I 2 3

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	RIGAKI SATURN 944+		2009-05-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU FR-E+ SUPERBRIGHT	1.5418

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	2.2	45.45	99.3	0.098	30.12			41229		-3	22.91

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	2.2	2.26	98.3		0.347	10

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	SAD, MR	THROUGHOUT	2.2	45.45	41229	2080	99.7	0.151	0.149	0.181	RANDOM	11.94

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.169
r_dihedral_angle_4_deg	13.874
r_dihedral_angle_3_deg	12.396
r_dihedral_angle_1_deg	5.567
r_scangle_it	3.113
r_scbond_it	2.009
r_angle_refined_deg	1.331
r_mcangle_it	1.178
r_angle_other_deg	0.931
r_mcbond_it	0.648

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.169
r_dihedral_angle_4_deg	13.874
r_dihedral_angle_3_deg	12.396
r_dihedral_angle_1_deg	5.567
r_scangle_it	3.113
r_scbond_it	2.009
r_angle_refined_deg	1.331
r_mcangle_it	1.178
r_angle_other_deg	0.931
r_mcbond_it	0.648
r_mcbond_other	0.17
r_chiral_restr	0.082
r_bond_refined_d	0.015
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded