Experiment: 1YOM

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	297	20% ethylene glycol , pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 297K

Crystal Properties
Matthews coefficient	Solvent content
2.95	58.27

Symmetry
Space Group	P 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	MARRESEARCH		2002-07-31	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MPG/DESY, HAMBURG BEAMLINE BW6	1.05	MPG/DESY, HAMBURG	BW6

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.7	21.8	93	0.123	4.6		18966

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.7	2.85	95		0.469	1.4

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	2.9	12	14312	742	92.88	0.22187	0.21704	0.31322	RANDOM	44.857

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]
-3.32	1.3	-0.11	-1.81	-0.1	5.08

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.741
r_scangle_it	2.196
r_angle_refined_deg	1.692
r_scbond_it	1.253
r_mcangle_it	1.188
r_angle_other_deg	0.912
r_mcbond_it	0.638
r_symmetry_vdw_other	0.245
r_nbd_other	0.222
r_nbd_refined	0.219

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.741
r_scangle_it	2.196
r_angle_refined_deg	1.692
r_scbond_it	1.253
r_mcangle_it	1.188
r_angle_other_deg	0.912
r_mcbond_it	0.638
r_symmetry_vdw_other	0.245
r_nbd_other	0.222
r_nbd_refined	0.219
r_xyhbond_nbd_refined	0.212
r_symmetry_hbond_refined	0.164
r_symmetry_vdw_refined	0.159
r_nbtor_other	0.086
r_chiral_restr	0.08
r_bond_refined_d	0.015
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.002