7Q14

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4S2P

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	0.1M HEPES pH 7.5, 11.6% PEG8000, 8% 1-BuOH, mixed with the 10 mg/mL protein stock at 1:1 ratio.

Crystal Properties
Matthews coefficient	Solvent content
2.29	46.19

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	PIXEL	DECTRIS EIGER X 16M		2020-09-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.976269	Diamond	I03

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	CC (Half)	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	2.15	80.97	99.6	0.991	7.3	6.7		117282

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.15	2.19			0.585	1.1

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	4S2P	2.15	80.97	117142	5895	99.489	0.212	0.2098	0.2498	42.613

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]
-1.92		0.293	4.44		-2.524

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.154
r_dihedral_angle_4_deg	15.578
r_dihedral_angle_3_deg	13.661
r_lrange_other	8.43
r_lrange_it	8.427
r_dihedral_angle_1_deg	6.603
r_scangle_it	6.19
r_scangle_other	6.19
r_mcangle_it	6.104
r_mcangle_other	6.104

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.154
r_dihedral_angle_4_deg	15.578
r_dihedral_angle_3_deg	13.661
r_lrange_other	8.43
r_lrange_it	8.427
r_dihedral_angle_1_deg	6.603
r_scangle_it	6.19
r_scangle_other	6.19
r_mcangle_it	6.104
r_mcangle_other	6.104
r_mcbond_it	4.174
r_mcbond_other	4.173
r_scbond_it	4.062
r_scbond_other	4.062
r_angle_refined_deg	1.464
r_angle_other_deg	1.28
r_nbd_other	0.266
r_symmetry_nbd_refined	0.255
r_nbd_refined	0.213
r_symmetry_xyhbond_nbd_refined	0.188
r_symmetry_nbd_other	0.174
r_nbtor_refined	0.166
r_xyhbond_nbd_refined	0.148
r_symmetry_nbtor_other	0.075
r_symmetry_xyhbond_nbd_other	0.075
r_chiral_restr	0.069
r_ncsr_local_group_4	0.069
r_ncsr_local_group_6	0.068
r_ncsr_local_group_2	0.067
r_ncsr_local_group_3	0.063
r_ncsr_local_group_8	0.061
r_ncsr_local_group_23	0.061
r_ncsr_local_group_7	0.059
r_ncsr_local_group_12	0.059
r_ncsr_local_group_5	0.057
r_ncsr_local_group_10	0.057
r_ncsr_local_group_26	0.057
r_ncsr_local_group_11	0.056
r_ncsr_local_group_17	0.056
r_ncsr_local_group_19	0.055
r_ncsr_local_group_21	0.055
r_ncsr_local_group_18	0.053
r_ncsr_local_group_25	0.053
r_ncsr_local_group_13	0.052
r_ncsr_local_group_28	0.052
r_ncsr_local_group_1	0.051
r_ncsr_local_group_9	0.051
r_ncsr_local_group_16	0.051
r_ncsr_local_group_27	0.05
r_ncsr_local_group_14	0.049
r_ncsr_local_group_20	0.048
r_ncsr_local_group_15	0.045
r_ncsr_local_group_24	0.045
r_ncsr_local_group_22	0.041
r_bond_refined_d	0.008
r_gen_planes_refined	0.007
r_bond_other_d	0.001
r_gen_planes_other	0.001