1S9I

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7	288	Sodium / Potassium phosphate, DTT, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 288K, pH 7.00

Crystal Properties
Matthews coefficient	Solvent content
2.94	58.12

Symmetry
Space Group	P 61 2 2

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		2002-08-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 17-ID		APS	17-ID

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	3.2	14.4	99.9	0.088	25.6	9.8		15147

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)
	3.2	3.28	1		0.368	6

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	HUMAN MAP2K1	3.2	14.4	15147	802	99.91	0.29401	0.29028	0.36374	RANDOM	41.694

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]
-1.36	-0.68		-1.36		2.04

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.435
r_angle_refined_deg	1.217
r_scangle_it	1.175
r_mcangle_it	0.659
r_scbond_it	0.646
r_mcbond_it	0.355
r_nbd_refined	0.195
r_symmetry_vdw_refined	0.182
r_xyhbond_nbd_refined	0.13
r_chiral_restr	0.072

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.435
r_angle_refined_deg	1.217
r_scangle_it	1.175
r_mcangle_it	0.659
r_scbond_it	0.646
r_mcbond_it	0.355
r_nbd_refined	0.195
r_symmetry_vdw_refined	0.182
r_xyhbond_nbd_refined	0.13
r_chiral_restr	0.072
r_symmetry_hbond_refined	0.049
r_bond_refined_d	0.007
r_gen_planes_refined	0.002
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded