Experiment: 4ASL

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
other		EPA1A WILD TYPE, COMPLEXED WITH LACTOSE CONTAMINANT

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6		0.1M MES PH6.5 0.2M AMMOMIUM SULFATE 25% PEG 5000 MME 0.025 M LACTOSE

Crystal Properties
Matthews coefficient	Solvent content
2.31	46.72

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	100	CCD	MARRESEARCH	MIRRORS	2012-03-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.1		BESSY	14.1

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	1.24	10	98.7	0.03	22.7	4.1		75251		-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	1.24	1.31	97.5		0.55	2.7	4.1

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	EPA1A WILD TYPE, COMPLEXED WITH LACTOSE CONTAMINANT	1.24	10	72672	2579	98.49	0.11864	0.11733	0.15521	RANDOM	14.974

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]
-0.58			0.96		-0.38

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.63
r_dihedral_angle_3_deg	13.991
r_dihedral_angle_4_deg	12.496
r_dihedral_angle_1_deg	7.082
r_scangle_it	5.506
r_mcangle_it	4.564
r_scbond_it	3.886
r_mcbond_it	3.081
r_rigid_bond_restr	1.746
r_angle_refined_deg	1.524

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.63
r_dihedral_angle_3_deg	13.991
r_dihedral_angle_4_deg	12.496
r_dihedral_angle_1_deg	7.082
r_scangle_it	5.506
r_mcangle_it	4.564
r_scbond_it	3.886
r_mcbond_it	3.081
r_rigid_bond_restr	1.746
r_angle_refined_deg	1.524
r_mcbond_other	0.906
r_angle_other_deg	0.845
r_chiral_restr	0.054
r_bond_refined_d	0.013
r_gen_planes_refined	0.009
r_gen_planes_other	0.003
r_bond_other_d	0.001
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_other
r_long_range_B_refined
r_long_range_B_other
r_sphericity_free
r_sphericity_bonded