3BZ3

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7.5	298	15% PEG 8000, 0.1M HEPES, 0.2M (NH4)2SO4, pH 7.5, vapor diffusion, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.14	42.4

Symmetry
Space Group	P 1 21 1

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 HTC		2004-11-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU FR-E+ DW	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	50	91	0.073	9.9	3.3		12589

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)
	2.2	2.28	59.1		0.208		2	816

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	MOLECULAR REPLACEMENT	THROUGHOUT	2.2	32.76	12569	682	91.17	0.16	0.156	0.234	RANDOM	29.821

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]
0.73		1.67	-0.7		0.46

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.869
r_dihedral_angle_4_deg	18.658
r_dihedral_angle_3_deg	14.955
r_dihedral_angle_1_deg	6.871
r_scangle_it	3.49
r_scbond_it	2.298
r_mcangle_it	1.387
r_mcbond_it	1.205
r_angle_refined_deg	0.794
r_angle_other_deg	0.628

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.869
r_dihedral_angle_4_deg	18.658
r_dihedral_angle_3_deg	14.955
r_dihedral_angle_1_deg	6.871
r_scangle_it	3.49
r_scbond_it	2.298
r_mcangle_it	1.387
r_mcbond_it	1.205
r_angle_refined_deg	0.794
r_angle_other_deg	0.628
r_symmetry_vdw_other	0.265
r_symmetry_hbond_refined	0.263
r_nbd_other	0.224
r_nbd_refined	0.219
r_nbtor_refined	0.189
r_mcbond_other	0.186
r_xyhbond_nbd_refined	0.184
r_symmetry_vdw_refined	0.126
r_nbtor_other	0.089
r_chiral_restr	0.051
r_gen_planes_refined	0.008
r_bond_refined_d	0.006
r_gen_planes_other	0.005
r_bond_other_d