2WMD

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				60% TACSIMATE

Crystal Properties
Matthews coefficient	Solvent content
2.98	58.9

Symmetry
Space Group	P 2 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARRESEARCH		2009-02-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03		Diamond	I03

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	86.36	100	0.1	9.5	4.7		27651		2

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	2.11	100		0.74	2.1	4.8

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	50	26250	1391	99.97	0.20449	0.20214	0.24779	RANDOM	12.544

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]
-0.61			0.57		0.04

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.166
r_dihedral_angle_4_deg	15.971
r_dihedral_angle_3_deg	14.085
r_dihedral_angle_1_deg	6.282
r_scangle_it	3.808
r_scbond_it	2.578
r_angle_refined_deg	1.683
r_mcangle_it	1.411
r_angle_other_deg	0.944
r_mcbond_it	0.836

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.166
r_dihedral_angle_4_deg	15.971
r_dihedral_angle_3_deg	14.085
r_dihedral_angle_1_deg	6.282
r_scangle_it	3.808
r_scbond_it	2.578
r_angle_refined_deg	1.683
r_mcangle_it	1.411
r_angle_other_deg	0.944
r_mcbond_it	0.836
r_mcbond_other	0.241
r_chiral_restr	0.1
r_bond_refined_d	0.018
r_gen_planes_refined	0.008
r_bond_other_d	0.002
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded