Experiment: 2Y5Z

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2Y4H	PDB ENTRY 2Y4H

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7	296	12.5% PEG MME 5000, 6% TACSIMATE, PH 7.0, 2% BENZAMIDINE HYDROCHLORIDE, 0.15 M NACL; TEMPERATURE 23 DEGREES CELSIUS.

Crystal Properties
Matthews coefficient	Solvent content
2.4	48.3

Symmetry
Space Group	C 2 2 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	110	CCD	MARRESEARCH	MIRRORS	2010-11-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.3.1		ALS	8.3.1

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	2.06	146.46	86.3	0.08	9.8	4.4		69912		1.5	30.4

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	2.06	2.17	42.3		0.36	1.5	1.4

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	PDB ENTRY 2Y4H	2.06	219.68	66285	3501	86.33	0.15339	0.1498	0.22139	RANDOM	28.339

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]
0.08			0.31		-0.39

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.734
r_dihedral_angle_4_deg	20.262
r_dihedral_angle_3_deg	15.077
r_scangle_it	5.838
r_dihedral_angle_1_deg	5.797
r_scbond_it	3.816
r_mcangle_it	2.251
r_rigid_bond_restr	2.121
r_angle_refined_deg	1.826
r_mcbond_it	1.345

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.734
r_dihedral_angle_4_deg	20.262
r_dihedral_angle_3_deg	15.077
r_scangle_it	5.838
r_dihedral_angle_1_deg	5.797
r_scbond_it	3.816
r_mcangle_it	2.251
r_rigid_bond_restr	2.121
r_angle_refined_deg	1.826
r_mcbond_it	1.345
r_chiral_restr	0.114
r_bond_refined_d	0.02
r_gen_planes_refined	0.008
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_sphericity_free
r_sphericity_bonded