Experiment: 3CS9

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
other		Unpublished structure of Abl complex

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	10.5 % PEG 5000 MME, 0.1 M MES pH 5.5, 0.05 ammonium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.68	54.02

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	MAR CCD 165 mm		2004-01-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	1.00033	SLS	X06SA

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	2.2	40	98.58	0.056		7.53	68942	68942

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	2.28	97.1		0.401		6.25	6728

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	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X-RAY DIFFRACTION	FOURIER SYNTHESIS	THROUGHOUT	Unpublished structure of Abl complex	2.21	40	65406	65406	3477	98.58	0.19965	0.19965	0.19744	0.24186	RANDOM	46.122

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]
0.02			0.58		-0.59

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.392
r_dihedral_angle_4_deg	15.827
r_dihedral_angle_3_deg	15.245
r_dihedral_angle_1_deg	6.544
r_scangle_it	3.245
r_scbond_it	2.297
r_mcangle_it	1.664
r_angle_refined_deg	1.594
r_mcbond_it	1.217
r_angle_other_deg	1.035

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.392
r_dihedral_angle_4_deg	15.827
r_dihedral_angle_3_deg	15.245
r_dihedral_angle_1_deg	6.544
r_scangle_it	3.245
r_scbond_it	2.297
r_mcangle_it	1.664
r_angle_refined_deg	1.594
r_mcbond_it	1.217
r_angle_other_deg	1.035
r_symmetry_vdw_other	0.256
r_symmetry_hbond_refined	0.24
r_mcbond_other	0.236
r_symmetry_vdw_refined	0.233
r_nbd_refined	0.215
r_nbd_other	0.19
r_xyhbond_nbd_refined	0.17
r_chiral_restr	0.092
r_nbtor_other	0.092
r_bond_refined_d	0.019
r_gen_planes_other	0.01
r_gen_planes_refined	0.008
r_bond_other_d	0.002
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded