Experiment: 4LP9

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1GVX	PDB ENTRY 1GVX

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.9	294	0.1 M sodium acetate, 63% saturated ammonium sulfate, 3 mg/ml enzyme, 2 mM inhibitor (dissolved initially in DMSO), pH 4.9, VAPOR DIFFUSION, HANGING DROP, temperature 294.0K

Crystal Properties
Matthews coefficient	Solvent content
2.35	47.72

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	PIXEL	PSI PILATUS 6M			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I02	1.0435	Diamond	I02

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	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	1.35	28.32	98.2	0.047	0.047	14.8	3.3	69622	69622			11.1

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.35	1.38	84.1		0.571	0.571	2.1	2.3	4381

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	FOURIER SYNTHESIS	THROUGHOUT	PDB ENTRY 1GVX	1.35	27.72	70843	66078	3576	98.42	0.1252	0.1231	0.1649	RANDOM	16.182

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]
0.06		-0.03	-0.05

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	42.192
r_dihedral_angle_2_deg	30.028
r_dihedral_angle_4_deg	23.079
r_sphericity_bonded	12.406
r_dihedral_angle_3_deg	11.02
r_dihedral_angle_1_deg	6.5
r_rigid_bond_restr	5.698
r_long_range_B_refined	5.363
r_long_range_B_other	5.351
r_scangle_other	4.011

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	42.192
r_dihedral_angle_2_deg	30.028
r_dihedral_angle_4_deg	23.079
r_sphericity_bonded	12.406
r_dihedral_angle_3_deg	11.02
r_dihedral_angle_1_deg	6.5
r_rigid_bond_restr	5.698
r_long_range_B_refined	5.363
r_long_range_B_other	5.351
r_scangle_other	4.011
r_scbond_it	3.814
r_scbond_other	3.808
r_mcangle_other	2.472
r_mcangle_it	2.466
r_angle_refined_deg	2.112
r_mcbond_it	2.059
r_mcbond_other	1.952
r_angle_other_deg	1.018
r_chiral_restr	0.129
r_bond_refined_d	0.022
r_gen_planes_refined	0.012
r_bond_other_d	0.004
r_gen_planes_other	0.002
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