2XN8

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2X5L	PDB ENTRY 2X5L

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.5	277	2.0M AMMONIUM SULFATE, 0.1 M TRIS-HCL, PH 8.5, 4 DEG. CELSIUS

Crystal Properties
Matthews coefficient	Solvent content
1.95	37

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	CCD	MARRESEARCH	MIRRORS	2010-04-24	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	1.64	15.53	99	0.14	9	6.1		46349		1.5	14.6

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	1.64	1.73	94.3		0.37	2.2	3.3

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 2X5L	1.64	58.3	43947	2333	98.94	0.14406	0.14059	0.21003	RANDOM	15.975

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]
-0.15			0.79		-0.64

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.64
r_dihedral_angle_4_deg	14.427
r_dihedral_angle_3_deg	13.446
r_scangle_it	6.743
r_dihedral_angle_1_deg	6.227
r_scbond_it	4.862
r_mcangle_it	3.044
r_rigid_bond_restr	2.575
r_mcbond_it	2.02
r_angle_refined_deg	1.834

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.64
r_dihedral_angle_4_deg	14.427
r_dihedral_angle_3_deg	13.446
r_scangle_it	6.743
r_dihedral_angle_1_deg	6.227
r_scbond_it	4.862
r_mcangle_it	3.044
r_rigid_bond_restr	2.575
r_mcbond_it	2.02
r_angle_refined_deg	1.834
r_chiral_restr	0.15
r_bond_refined_d	0.023
r_gen_planes_refined	0.011
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