2CGL

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				17% PEG 8000, 120 MM LICL

Crystal Properties
Matthews coefficient	Solvent content
1.9	35

Symmetry
Space Group	P 21 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		2005-09-26	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	0.9793, 0.9795, 0.9686	SLS	X06SA

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	1.88	79	95.8	0.06	16.7	5.2		61818

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	1.88	1.93	72.9		0.33	3.9	3.3

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	1.88	48.34	31242	1644	95.9	0.169	0.167	0.209	RANDOM	24.36

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]
0.41			-0.19		-0.22

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.825
r_dihedral_angle_4_deg	19.645
r_dihedral_angle_3_deg	16.225
r_dihedral_angle_1_deg	5.987
r_scangle_it	3.402
r_scbond_it	2.314
r_angle_refined_deg	1.529
r_mcangle_it	1.399
r_mcbond_it	0.97
r_nbtor_refined	0.307

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.825
r_dihedral_angle_4_deg	19.645
r_dihedral_angle_3_deg	16.225
r_dihedral_angle_1_deg	5.987
r_scangle_it	3.402
r_scbond_it	2.314
r_angle_refined_deg	1.529
r_mcangle_it	1.399
r_mcbond_it	0.97
r_nbtor_refined	0.307
r_symmetry_vdw_refined	0.239
r_symmetry_hbond_refined	0.233
r_nbd_refined	0.208
r_xyhbond_nbd_refined	0.148
r_chiral_restr	0.097
r_bond_refined_d	0.015
r_gen_planes_refined	0.006
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_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