2GJX

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.5	295	13% pEG 8000, 0.1M NaAcetate, 0.2M thiocyanate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.47	50.1

Symmetry
Space Group	C 1 2 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 210		2003-12-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.3.1	1.1158	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	2.8	40	99.7	0.089	9.4	3.6	111834	111512

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	2.9	2.08		0.75

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	2.8	39.87	111834	105984	5525	99.71	0.26965	0.26867	0.28822	RANDOM	62.25

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]
-0.22		0.01	-0.03		0.25

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	25.086
r_dihedral_angle_4_deg	11.686
r_dihedral_angle_3_deg	11.372
r_dihedral_angle_1_deg	3.832
r_angle_refined_deg	0.795
r_symmetry_hbond_refined	0.342
r_nbtor_refined	0.325
r_nbd_refined	0.212
r_xyhbond_nbd_refined	0.209
r_symmetry_vdw_refined	0.192

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	25.086
r_dihedral_angle_4_deg	11.686
r_dihedral_angle_3_deg	11.372
r_dihedral_angle_1_deg	3.832
r_angle_refined_deg	0.795
r_symmetry_hbond_refined	0.342
r_nbtor_refined	0.325
r_nbd_refined	0.212
r_xyhbond_nbd_refined	0.209
r_symmetry_vdw_refined	0.192
r_chiral_restr	0.066
r_bond_refined_d	0.006
r_gen_planes_refined	0.004
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_it
r_mcbond_other
r_mcangle_it
r_scbond_it
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded