Experiment: 8V7P

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
in silico model	AlphaFold	AF-A3RJ49-F1	Model was split into compact region using pLDDT scores and the "Process Predicted Models" tool on ccp4i2 (1 and 14-18, 2-13 and 79-90 and 105-124, 19-48, 49-64 and 75-78, 65-74 and 92-104)

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.2	293	35% PEG8000, 100 mM sodium cacodylate, 200 mM sodium chloride

Crystal Properties
Matthews coefficient	Solvent content
1.77	30.72

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	ADSC QUANTUM 315		2003-05-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.3.1	1.0236	ALS	8.3.1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	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	0.94	54.9	99.5	0.141	0.158	0.069	0.988	14.2	4		22344			10.5

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.3	1.33	99.2		0.498	0.615	0.355	0.639	3.9	2.7

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 (All)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	1.3	37.555	22324	682	99.492	0.132	0.1306	0.1738	Random	10.936

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]
-0.134		0.209	0.33		-0.236

RMS Deviations
Key	Refinement Restraint Deviation
r_lrange_it	15.118
r_dihedral_angle_6_deg	14.375
r_lrange_other	13.032
r_dihedral_angle_2_deg	11.78
r_dihedral_angle_3_deg	11.033
r_scangle_it	6.883
r_scangle_other	6.878
r_dihedral_angle_1_deg	5.917
r_scbond_it	4.751
r_scbond_other	4.746

RMS Deviations
Key	Refinement Restraint Deviation
r_lrange_it	15.118
r_dihedral_angle_6_deg	14.375
r_lrange_other	13.032
r_dihedral_angle_2_deg	11.78
r_dihedral_angle_3_deg	11.033
r_scangle_it	6.883
r_scangle_other	6.878
r_dihedral_angle_1_deg	5.917
r_scbond_it	4.751
r_scbond_other	4.746
r_mcangle_it	4.7
r_mcangle_other	4.697
r_rigid_bond_restr	3.812
r_mcbond_it	3.201
r_mcbond_other	3.199
r_angle_refined_deg	1.916
r_angle_other_deg	0.664
r_nbd_other	0.269
r_xyhbond_nbd_refined	0.261
r_nbd_refined	0.227
r_symmetry_nbd_other	0.21
r_symmetry_nbd_refined	0.19
r_symmetry_xyhbond_nbd_refined	0.189
r_nbtor_refined	0.167
r_symmetry_xyhbond_nbd_other	0.167
r_chiral_restr	0.1
r_symmetry_nbtor_other	0.082
r_bond_refined_d	0.01
r_gen_planes_refined	0.009
r_bond_other_d	0.001
r_gen_planes_other	0.001