Experiment: 3NYN

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.2	277	10 mg/ml GRK6 mixed 1:1 with well containing 1.9 M AMS and 100 mM Bis-Tris, pH 5.2, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
5.62	78.1

Symmetry
Space Group	P 61

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	110	CCD	MARMOSAIC 300 mm CCD		2008-08-11		SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-G	0.97856	APS	21-ID-G

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	2.7	40	59.4	0.088	8.1	3.9	77021	45850		-2

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)
	2.7	2.75	1.2		0.351		4.8

Statistics
Diffraction ID	Structure Solution Method	Resolution (High)	Resolution (Low)	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	2.72	30	43466	45750	2284	60.43	0.22709	0.22709	0.2384	RANDOM	99.517

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]
4.75	2.38		4.75		-7.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.219
r_dihedral_angle_4_deg	15.431
r_dihedral_angle_3_deg	15.162
r_dihedral_angle_1_deg	5.13
r_mcangle_it	1.639
r_scangle_it	1.365
r_angle_refined_deg	1.064
r_mcbond_it	0.9
r_scbond_it	0.765
r_angle_other_deg	0.754

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.219
r_dihedral_angle_4_deg	15.431
r_dihedral_angle_3_deg	15.162
r_dihedral_angle_1_deg	5.13
r_mcangle_it	1.639
r_scangle_it	1.365
r_angle_refined_deg	1.064
r_mcbond_it	0.9
r_scbond_it	0.765
r_angle_other_deg	0.754
r_mcbond_other	0.068
r_chiral_restr	0.054
r_bond_refined_d	0.008
r_bond_other_d	0.001
r_gen_planes_refined	0.001
r_gen_planes_other
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