4UQR

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4LWA	PDB ENTRY 4LWA

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.6		60 MM BIS-TRIS METHANE/40 MM CITRIC ACID PH 7.6, 15% (VOL/VOL) PEG 3350, 1.9% (VOL/VOL) 1-PROPANOL

Crystal Properties
Matthews coefficient	Solvent content
2.88	57.23

Symmetry
Space Group	P 21 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 315r	MIRRORS	2013-06-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL7-1		SSRL	BL7-1

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	1.72	61.41	97.9	0.06	12.5	4.4		50723		-3

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	1.72	1.75	94.2		0.56	1.9	3.6

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 4LWA	1.72	50	48103	2584	97.57	0.16959	0.16805	0.19912	RANDOM	29.252

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]
-0.63			-1.93		2.56

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.363
r_dihedral_angle_4_deg	18.206
r_dihedral_angle_3_deg	13.817
r_dihedral_angle_1_deg	6.034
r_scbond_it	2.476
r_mcangle_it	2.377
r_angle_refined_deg	1.765
r_mcbond_it	1.54
r_mcbond_other	1.522
r_angle_other_deg	0.9

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.363
r_dihedral_angle_4_deg	18.206
r_dihedral_angle_3_deg	13.817
r_dihedral_angle_1_deg	6.034
r_scbond_it	2.476
r_mcangle_it	2.377
r_angle_refined_deg	1.765
r_mcbond_it	1.54
r_mcbond_other	1.522
r_angle_other_deg	0.9
r_chiral_restr	0.123
r_bond_refined_d	0.012
r_gen_planes_refined	0.009
r_gen_planes_other	0.006
r_bond_other_d	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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded