Experiment: 1XOS

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	10	277	ammonium sulfate and lithium sulfate , pH 10.0, VAPOR DIFFUSION, SITTING DROP, temperature 277.0K

Crystal Properties
Matthews coefficient	Solvent content
2.47	50.19

Symmetry
Space Group	I 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	93	CCD	ADSC QUANTUM 210		2003-05-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.3.1	1.1	ALS	8.3.1

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	2.28	70.71	99.7	0.071	6.8	5.2	19916	19916

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	2.28	2.339	100		0.01084	1.6	5.2

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	MOLECULAR REPLACEMENT	THROUGHOUT	2.28	70.71	19916	19916	1080	99.68	0.21245	0.21009	0.25683	RANDOM	43.618

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]
1.98			4.68		-6.66

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.138
r_scangle_it	3.185
r_scbond_it	1.996
r_angle_refined_deg	1.538
r_mcangle_it	1.337
r_angle_other_deg	1.099
r_mcbond_it	0.711
r_symmetry_vdw_other	0.343
r_symmetry_vdw_refined	0.253
r_nbd_other	0.223

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.138
r_scangle_it	3.185
r_scbond_it	1.996
r_angle_refined_deg	1.538
r_mcangle_it	1.337
r_angle_other_deg	1.099
r_mcbond_it	0.711
r_symmetry_vdw_other	0.343
r_symmetry_vdw_refined	0.253
r_nbd_other	0.223
r_nbd_refined	0.215
r_xyhbond_nbd_refined	0.16
r_nbtor_other	0.112
r_metal_ion_refined	0.103
r_symmetry_hbond_refined	0.096
r_chiral_restr	0.091
r_bond_refined_d	0.016
r_gen_planes_refined	0.009
r_gen_planes_other	0.005
r_bond_other_d	0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded