4QTA

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1ERK	pdb entry 1ERK

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277.15	30% PEG4000 and 0.2 M ammonium sulphate, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277.15K

Crystal Properties
Matthews coefficient	Solvent content
2.02	39.02

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	PIXEL	PSI PILATUS 6M	Kirkpatrick Baez bimorph mirror pair	2013-12-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.97960	Diamond	I04

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	1.45	33	99.9	0.09	12.5	7.9	60441	60366			11.9

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	1.45	1.53	99.7		0.71	2.6	7.5	8701

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (I)	Number Reflections (All)	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 1ERK	1.45	61.04	2	60366	57320	3046	99.93	0.16008	0.15839	0.19147	RANDOM	21.194

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]
-0.69			0.09		0.6

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.044
r_dihedral_angle_4_deg	18.069
r_dihedral_angle_3_deg	11.93
r_long_range_B_other	6.889
r_long_range_B_refined	6.887
r_dihedral_angle_1_deg	5.318
r_scangle_other	2.745
r_scbond_it	1.8
r_scbond_other	1.8
r_angle_refined_deg	1.698

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.044
r_dihedral_angle_4_deg	18.069
r_dihedral_angle_3_deg	11.93
r_long_range_B_other	6.889
r_long_range_B_refined	6.887
r_dihedral_angle_1_deg	5.318
r_scangle_other	2.745
r_scbond_it	1.8
r_scbond_other	1.8
r_angle_refined_deg	1.698
r_mcangle_it	1.592
r_mcangle_other	1.592
r_mcbond_it	0.994
r_mcbond_other	0.993
r_angle_other_deg	0.853
r_chiral_restr	0.108
r_bond_refined_d	0.016
r_gen_planes_refined	0.011
r_bond_other_d	0.001
r_gen_planes_other	0.001