Experiment: 6LUV

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5DSR

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.8	293	1.3 M sodium citrate, 50 mM Tris-HCl

Crystal Properties
Matthews coefficient	Solvent content
2.08	40.98

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 270		2019-12-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PAL/PLS BEAMLINE 7A (6B, 6C1)	0.9793	PAL/PLS	7A (6B, 6C1)

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	1.2	30	94.3	0.071	0.077	0.028	0.994	21.2	7.5		71467

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	1.2	1.22	91.2		0.481	0.517	0.191	0.903	5.1	7.4

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	5DSR	1.2	30	71305	3657	94.285	0.119	0.1169	0.1483	14.896

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]
0.088		0.002	-0.052		-0.033

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	42.253
r_dihedral_angle_2_deg	33.43
r_dihedral_angle_4_deg	24.853
r_sphericity_bonded	13.305
r_dihedral_angle_3_deg	11.176
r_dihedral_angle_1_deg	6.964
r_rigid_bond_restr	6.552
r_lrange_it	5.69
r_lrange_other	5.074
r_mcangle_other	4.62

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	42.253
r_dihedral_angle_2_deg	33.43
r_dihedral_angle_4_deg	24.853
r_sphericity_bonded	13.305
r_dihedral_angle_3_deg	11.176
r_dihedral_angle_1_deg	6.964
r_rigid_bond_restr	6.552
r_lrange_it	5.69
r_lrange_other	5.074
r_mcangle_other	4.62
r_mcangle_it	4.598
r_scangle_it	3.7
r_scangle_other	3.693
r_mcbond_it	3.442
r_mcbond_other	3.43
r_scbond_it	3.298
r_scbond_other	3.294
r_angle_refined_deg	2.435
r_angle_other_deg	1.235
r_nbd_refined	0.335
r_symmetry_nbd_refined	0.31
r_nbd_other	0.299
r_nbtor_refined	0.187
r_symmetry_nbd_other	0.182
r_chiral_restr	0.175
r_xyhbond_nbd_refined	0.155
r_symmetry_xyhbond_nbd_refined	0.154
r_symmetry_nbtor_other	0.086
r_bond_refined_d	0.03
r_symmetry_xyhbond_nbd_other	0.021
r_gen_planes_refined	0.014
r_gen_planes_other	0.004
r_bond_other_d	0.003