3HCY

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.6	289	0.1M Sodium Acetate, 2.0M Sodium Formate, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
2.95	58.35

Symmetry
Space Group	P 61 2 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	Si 111 channel	2008-07-11	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.9794, 0.9796	APS	19-ID

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	2.8	61.66	99.8	0.105	30.2	25.7	10343	10322	2	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	2.8	2.873	99.1		0.84	3.38	24.5	774

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	2.8	61.66	10343	10322	523	99.8	0.20969	0.20674	0.26018	RANDOM	28.36

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]
-2.12	-1.06		-2.12		3.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.421
r_dihedral_angle_3_deg	22.727
r_dihedral_angle_4_deg	22.474
r_dihedral_angle_1_deg	10.738
r_scangle_it	4.101
r_scbond_it	2.418
r_angle_refined_deg	2.052
r_mcangle_it	1.793
r_angle_other_deg	1.128
r_mcbond_it	0.939

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.421
r_dihedral_angle_3_deg	22.727
r_dihedral_angle_4_deg	22.474
r_dihedral_angle_1_deg	10.738
r_scangle_it	4.101
r_scbond_it	2.418
r_angle_refined_deg	2.052
r_mcangle_it	1.793
r_angle_other_deg	1.128
r_mcbond_it	0.939
r_mcbond_other	0.141
r_chiral_restr	0.122
r_bond_refined_d	0.022
r_gen_planes_refined	0.009
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded