Experiment: 5LA2

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5AK1

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION		293.15	100 mM Tris-Bicine buffer pH 8.5, 12.5% (w/v) polyethylene glycol average Mw 1,000 Da, 12.5% (w/v) polyethylene glycol average Mw 3,350 Da and 12.5% (RS)-2-methyl-2,4-pentanediol (racemic).

Crystal Properties
Matthews coefficient	Solvent content
2.72	54.79

Symmetry
Space Group	P 21 21 21

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 PILATUS3 6M		2015-09-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I02	0.9791	Diamond	I02

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.65	48.43	99.8	0.057	0.988	11.2	3.3		140288		1.5

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	1.65	1.68	99.4		0.749	1.6	3.4

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	5AK1	1.65	48.43	133265	6940	98.6	0.14901	0.14637	0.19855	RANDOM	21.695

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]
-0.59			0.7		-0.12

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	34.455
r_dihedral_angle_2_deg	33.549
r_dihedral_angle_4_deg	16.097
r_dihedral_angle_3_deg	11.761
r_sphericity_bonded	9.352
r_dihedral_angle_1_deg	6.39
r_long_range_B_refined	4.771
r_long_range_B_other	3.891
r_scangle_other	2.94
r_mcangle_other	2.596

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	34.455
r_dihedral_angle_2_deg	33.549
r_dihedral_angle_4_deg	16.097
r_dihedral_angle_3_deg	11.761
r_sphericity_bonded	9.352
r_dihedral_angle_1_deg	6.39
r_long_range_B_refined	4.771
r_long_range_B_other	3.891
r_scangle_other	2.94
r_mcangle_other	2.596
r_mcangle_it	2.594
r_scbond_it	2.583
r_scbond_other	2.579
r_mcbond_it	2.178
r_mcbond_other	2.175
r_rigid_bond_restr	2.081
r_angle_refined_deg	1.533
r_angle_other_deg	0.972
r_chiral_restr	0.091
r_bond_refined_d	0.012
r_gen_planes_refined	0.007
r_bond_other_d	0.002
r_gen_planes_other	0.001
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_scangle_it