7AQU

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	6H43	6H43 chain A

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	9	293.5	reservoir solution: 0.1 M bicine pH 9.0, 20 % (w/v) PEG 4000, 10 % (v/v) glycerol, 0.02 M amino acid mix consisting of L-Glu, L-Ala, D-Ala, Gly, L-Lys, D-Lysis, L-Ser and D-Ser; protein buffer solution: 10 mM TRIS, 50 mM NaCl, 1 mM TCEP; protein concentration: ~15 mg/mL; drop ratio: 100 nL+100 nL (protein + reservoir)

Crystal Properties
Matthews coefficient	Solvent content
2.3	46.51

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 PILATUS 6M		2018-06-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)	0.9763	PETRA III, EMBL c/o DESY	P13 (MX1)

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	Rrim 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	1.63	50	96.6	0.079	0.999	15.33	7.03		129082			31.4

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Rrim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.63	1.67	85.3		1.146	0.748	1.97	6.73

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	6H43 chain A	1.63	48.579	129047	6474	96.564	0.168	0.1667	0.2023	27.22

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]
1.086		-0.784	-0.923		0.203

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.203
r_dihedral_angle_4_deg	16.405
r_dihedral_angle_3_deg	11.837
r_dihedral_angle_1_deg	6.768
r_lrange_other	6.339
r_lrange_it	6.338
r_scangle_it	4.581
r_scangle_other	4.579
r_mcangle_other	3.198
r_mcangle_it	3.197

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.203
r_dihedral_angle_4_deg	16.405
r_dihedral_angle_3_deg	11.837
r_dihedral_angle_1_deg	6.768
r_lrange_other	6.339
r_lrange_it	6.338
r_scangle_it	4.581
r_scangle_other	4.579
r_mcangle_other	3.198
r_mcangle_it	3.197
r_scbond_it	3.056
r_scbond_other	3.054
r_mcbond_it	2.356
r_mcbond_other	2.343
r_angle_refined_deg	1.595
r_angle_other_deg	1.457
r_symmetry_nbd_refined	0.299
r_nbd_refined	0.22
r_nbd_other	0.196
r_symmetry_nbd_other	0.179
r_nbtor_refined	0.172
r_xyhbond_nbd_refined	0.159
r_symmetry_xyhbond_nbd_refined	0.134
r_chiral_restr	0.084
r_ncsr_local_group_1	0.081
r_symmetry_nbtor_other	0.079
r_symmetry_xyhbond_nbd_other	0.055
r_bond_refined_d	0.01
r_gen_planes_refined	0.009
r_bond_other_d	0.001
r_gen_planes_other	0.001