Experiment: 3M4C

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	12% PEG 1900 MME , 0.1 M HEPES pH 7.5 , 0.2 M NaCl, 2 mM ZnCl2, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.73	55.01

Symmetry
Space Group	H 3 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 315r	Vertical focusing mirror; single crystal (Si111) bent monochromator (horizontal focusing).	2009-07-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL7-1	0.9795	SSRL	BL7-1

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	1.9	91.894	99.7	0.063	0.063	15.2	3.6		41019

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.9	2	99.9		0.308	0.308	2.5	3.6	11639

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.9	30.66	41079	41018	2936	99.85	0.19	0.19	0.187	0.223	RANDOM	24.619

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]
-0.04	-0.02		-0.04		0.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.349
r_dihedral_angle_3_deg	13.906
r_dihedral_angle_4_deg	8.51
r_dihedral_angle_1_deg	4.104
r_scangle_it	1.911
r_scbond_it	1.263
r_angle_refined_deg	0.956
r_mcangle_it	0.63
r_mcbond_it	0.382
r_nbtor_refined	0.275

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.349
r_dihedral_angle_3_deg	13.906
r_dihedral_angle_4_deg	8.51
r_dihedral_angle_1_deg	4.104
r_scangle_it	1.911
r_scbond_it	1.263
r_angle_refined_deg	0.956
r_mcangle_it	0.63
r_mcbond_it	0.382
r_nbtor_refined	0.275
r_symmetry_vdw_refined	0.193
r_xyhbond_nbd_refined	0.191
r_nbd_refined	0.185
r_symmetry_hbond_refined	0.129
r_symmetry_metal_ion_refined	0.112
r_metal_ion_refined	0.088
r_chiral_restr	0.068
r_bond_refined_d	0.007
r_gen_planes_refined	0.003