Experiment: 1YCE

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	4.5	290	15% PEG400, 0.1M NaAc, pH 4.5, VAPOR DIFFUSION, temperature 290K

Crystal Properties
Matthews coefficient	Solvent content
3.5	65

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	CCD	ADSC QUANTUM 4		2004-02-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	0.9756	ESRF	ID29

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	2.4	10		0.183	0.175	10	10	209310	198822

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	2.4	2.5	95.2		0.635	0.589	3.3	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		THROUGHOUT	2.4	10	198822	10461	99.43	0.20282	0.20055	0.24595	RANDOM	44.851

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]
-4.09		1.35	2.77		2.6

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	43.786
r_dihedral_angle_4_deg	23.67
r_dihedral_angle_3_deg	17.467
r_dihedral_angle_1_deg	6.157
r_scangle_it	3.68
r_scbond_it	2.255
r_angle_refined_deg	1.91
r_mcangle_it	1.257
r_angle_other_deg	1.005
r_mcbond_it	0.717

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	43.786
r_dihedral_angle_4_deg	23.67
r_dihedral_angle_3_deg	17.467
r_dihedral_angle_1_deg	6.157
r_scangle_it	3.68
r_scbond_it	2.255
r_angle_refined_deg	1.91
r_mcangle_it	1.257
r_angle_other_deg	1.005
r_mcbond_it	0.717
r_symmetry_vdw_other	0.264
r_nbd_refined	0.248
r_symmetry_vdw_refined	0.237
r_symmetry_hbond_refined	0.223
r_mcbond_other	0.214
r_nbtor_refined	0.181
r_xyhbond_nbd_refined	0.175
r_nbd_other	0.171
r_metal_ion_refined	0.148
r_chiral_restr	0.112
r_nbtor_other	0.091
r_bond_refined_d	0.021
r_gen_planes_refined	0.006
r_bond_other_d	0.002
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded