3KFL

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	298	2 microliters 24.44 mg/ml protein soln. [in 25 mM HEPES (pH 7.0), 500 mM NaCl, 0.025% Na-azide, 5% glycerol, 0.01 mM ZnCl2, 10 mM L-Met, 10 mM ATP] + 2 microliters well soln. [0.2 M K-formate, 26% PEG 3350 and additives of 10 mM L-Met and 1 mM TCEP]; crystal cryoprotected by quick soak in mother liquor supplemented with 15% ethylene glycol, vapor diffusion, hanging drop, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.43	49.39

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	MARMOSAIC 325 mm CCD		2009-04-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-2	0.97923	SSRL	BL9-2

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	50	100	0.079	8.6	5.3		42546		5	27.6

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)
	2	2.07	100		0.699	1.8	5.4

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2csx	2	37.16	42461	2141	99.7	0.17	0.17033	0.16826	0.20871	RANDOM	38.029

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]
-1.2			4.18		-2.98

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.248
r_dihedral_angle_3_deg	13.446
r_dihedral_angle_4_deg	11.738
r_dihedral_angle_1_deg	5.815
r_scangle_it	4.297
r_scbond_it	3.141
r_mcangle_it	2.397
r_mcbond_it	1.66
r_angle_refined_deg	1.197
r_angle_other_deg	0.849

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.248
r_dihedral_angle_3_deg	13.446
r_dihedral_angle_4_deg	11.738
r_dihedral_angle_1_deg	5.815
r_scangle_it	4.297
r_scbond_it	3.141
r_mcangle_it	2.397
r_mcbond_it	1.66
r_angle_refined_deg	1.197
r_angle_other_deg	0.849
r_mcbond_other	0.561
r_chiral_restr	0.071
r_bond_refined_d	0.01
r_gen_planes_refined	0.005
r_bond_other_d	0.003
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded