Experiment: 1T9S

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	PEG 4000, lithium sulfate, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.5	49.8

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	93	CCD	ADSC QUANTUM 210		2003-10-03	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	69.01	99.8	0.124	6.4	3.8	48496	48496

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	2.052	99.9		0.558	2.8	3.8	3719

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	PDB ENTRY 1T9R	2	69.01	48496	48496	2561	99.8	0.17712	0.17527	0.21235	RANDOM	8.597

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]
0.69		0.36	-0.53		-0.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	2.702
r_scangle_it	2.519
r_scbond_it	1.554
r_angle_refined_deg	1.352
r_mcangle_it	0.842
r_angle_other_deg	0.81
r_mcbond_it	0.42
r_symmetry_vdw_other	0.283
r_nbd_other	0.222
r_nbd_refined	0.204

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	2.702
r_scangle_it	2.519
r_scbond_it	1.554
r_angle_refined_deg	1.352
r_mcangle_it	0.842
r_angle_other_deg	0.81
r_mcbond_it	0.42
r_symmetry_vdw_other	0.283
r_nbd_other	0.222
r_nbd_refined	0.204
r_xyhbond_nbd_refined	0.17
r_symmetry_hbond_refined	0.156
r_symmetry_vdw_refined	0.128
r_nbtor_other	0.085
r_chiral_restr	0.075
r_bond_refined_d	0.01
r_gen_planes_refined	0.004
r_bond_other_d	0.002
r_gen_planes_other	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_refined
r_metal_ion_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded