1M4U

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	0.6 M disodium, 1.0 M monopotassium phosphate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
4.81	74.43

Symmetry
Space Group	P 41 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	ADSC QUANTUM 4		2001-04-15	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-2	1.04888, 0.91987, 0.91957, 0.88557	SSRL	BL9-2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.42	60	96.8	0.054			29713	28463		-3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.42	2.483	99.5

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	MAD	THROUGHOUT	2.42	60.05	27000	1441	95.73	0.24243	0.24078	0.27303	RANDOM	60.096

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]
0.96			0.96		-1.93

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	24.632
r_scangle_it	6.602
r_dihedral_angle_1_deg	6.173
r_scbond_it	4.116
r_mcangle_it	3.227
r_angle_refined_deg	3.034
r_mcbond_it	1.78
r_angle_other_deg	1.345
r_symmetry_vdw_other	0.347
r_nbtor_other	0.343

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	24.632
r_scangle_it	6.602
r_dihedral_angle_1_deg	6.173
r_scbond_it	4.116
r_mcangle_it	3.227
r_angle_refined_deg	3.034
r_mcbond_it	1.78
r_angle_other_deg	1.345
r_symmetry_vdw_other	0.347
r_nbtor_other	0.343
r_symmetry_vdw_refined	0.336
r_symmetry_hbond_refined	0.31
r_nbd_other	0.282
r_nbd_refined	0.28
r_xyhbond_nbd_refined	0.237
r_xyhbond_nbd_other	0.226
r_chiral_restr	0.201
r_symmetry_hbond_other	0.062
r_bond_refined_d	0.035
r_gen_planes_refined	0.013
r_gen_planes_other	0.003
r_bond_other_d	0.002
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded