Experiment: 6EFG

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2VK4	PDB entry 2VK4

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.25	281.15	2 mg/mL KlPDC in 2 mM MES, 18 mM citrate, pH 6.25, 4 mM thiamine diphosphate, 4 mM magnesium sulfate, 2 mM DTT, 1:1 with mother liquor (18-24% w/v PEG2000/PEG6000), ~25 days at 8 degrees C, soaked for 30 seconds in 2 uL mother liquor + 2 uL 15% w/v glycerol, 200 mM acetaldehyde prior to flash freezing.

Crystal Properties
Matthews coefficient	Solvent content
2.37	48

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 225 mm CCD		2008-11-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X12	1.00001	EMBL/DESY, HAMBURG	X12

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	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	2.04	38.25	93.2	0.086	0.109	0.065	0.996	8.6	2.7		126964			24.75

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.04	2.08	66.8		0.659	0.837	0.508	0.689	1.7	2.3

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 2VK4	2.04	38.25	125994	970	93.15	0.22123	0.22069	0.2903	RANDOM	37.997

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]
-1.7	-1.22	-0.76	-1.37	0.62	1.55

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.903
r_dihedral_angle_4_deg	18.943
r_dihedral_angle_3_deg	17.669
r_dihedral_angle_1_deg	7.726
r_long_range_B_refined	7.014
r_long_range_B_other	7.014
r_scangle_other	4.719
r_mcangle_it	4.402
r_mcangle_other	4.401
r_scbond_it	3.095

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.903
r_dihedral_angle_4_deg	18.943
r_dihedral_angle_3_deg	17.669
r_dihedral_angle_1_deg	7.726
r_long_range_B_refined	7.014
r_long_range_B_other	7.014
r_scangle_other	4.719
r_mcangle_it	4.402
r_mcangle_other	4.401
r_scbond_it	3.095
r_scbond_other	3.095
r_mcbond_it	2.98
r_mcbond_other	2.98
r_angle_refined_deg	1.422
r_angle_other_deg	0.919
r_chiral_restr	0.069
r_bond_refined_d	0.01
r_gen_planes_refined	0.007
r_bond_other_d	0.001
r_gen_planes_other	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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded