4K89

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	seeding-capillary counter diffusion	8.7	298	0.1M sodium citrate tribasic dihydrate pH5.6, 1.0M Ammonium phosphate monobasic, pH 8.7, seeding-capillary counter diffusion, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
1.97	37.56

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	RAYONIX MX225HE		2012-06-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL44XU	0.9	SPring-8	BL44XU

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	1.39	50	99.9	0.074	33.358	7.5	385687	385687		-3

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	1.39	1.41	99.9		0.612	3.66	7.3

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	1.39	45.09	51334	51267	2603	99.78	0.16836	0.16711	0.19136	RANDOM	14.12

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]
0.46			-0.32		-0.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.112
r_dihedral_angle_4_deg	19.704
r_dihedral_angle_3_deg	12.987
r_dihedral_angle_1_deg	6.089
r_scangle_it	5.17
r_scbond_it	3.4
r_angle_refined_deg	2.643
r_mcangle_it	2.496
r_mcbond_it	1.595
r_chiral_restr	0.16

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.112
r_dihedral_angle_4_deg	19.704
r_dihedral_angle_3_deg	12.987
r_dihedral_angle_1_deg	6.089
r_scangle_it	5.17
r_scbond_it	3.4
r_angle_refined_deg	2.643
r_mcangle_it	2.496
r_mcbond_it	1.595
r_chiral_restr	0.16
r_bond_refined_d	0.031
r_gen_planes_refined	0.016
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded