Experiment: 5HOL

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2FAV

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M Bis-Tris propane pH 7.0, 1.3 M sodium citrate tribasic dihydrate.

Crystal Properties
Matthews coefficient	Solvent content
2.64	53.39

Symmetry
Space Group	P 2 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	PSI PILATUS 6M		2013-05-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PETRA III, DESY BEAMLINE P11	0.992	PETRA III, DESY	P11

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	1.59	53.39	100	0.047	27.6	10.9		24489

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	1.59	1.68	100		0.211	9.2	10.8

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	FREE R-VALUE	2FAV	1.59	53.39	24489	1315	99.99	0.14219	0.14092	0.16534	RANDOM	20.767

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]
			-1.19		1.19

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.781
r_dihedral_angle_4_deg	18.385
r_dihedral_angle_3_deg	12.511
r_long_range_B_refined	7.982
r_long_range_B_other	7.607
r_dihedral_angle_1_deg	6.693
r_scangle_other	5.194
r_scbond_it	3.701
r_scbond_other	3.698
r_mcangle_other	3.346

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.781
r_dihedral_angle_4_deg	18.385
r_dihedral_angle_3_deg	12.511
r_long_range_B_refined	7.982
r_long_range_B_other	7.607
r_dihedral_angle_1_deg	6.693
r_scangle_other	5.194
r_scbond_it	3.701
r_scbond_other	3.698
r_mcangle_other	3.346
r_mcangle_it	3.344
r_angle_refined_deg	2.487
r_mcbond_it	2.282
r_mcbond_other	2.268
r_angle_other_deg	1.187
r_chiral_restr	0.155
r_bond_refined_d	0.027
r_gen_planes_refined	0.014
r_bond_other_d	0.003
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded