Experiment: 2WYK

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2V4C	PDB ENTRY 2V4C

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7	277	30 MG/ML SIAP (IN 20 MM HEPES, 10 MM NACL, PH 8.0) AND EQUAL VOLUME OF RESERVOIR SOLUTION (100MM MES PH 6.0, 28.5% PEG 6K, 3% W/V 1,5-DIAMINOPENTANE DIHYDROCHLORIDE), TEMPERATURE 277K

Crystal Properties
Matthews coefficient	Solvent content
2.2	45

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	ADSC CCD		2009-05-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I02		Diamond	I02

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	1.5	40	98.4	0.11	19.4	8		49622		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)
1	1.5	1.53	96.1		0.56	2.3	4.8

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	PDB ENTRY 2V4C	1.5	40.04	47069	2517	98.4	0.13488	0.13249	0.1791	RANDOM	13.936

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			-0.36		1.56

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.579
r_dihedral_angle_3_deg	12.518
r_dihedral_angle_4_deg	9.699
r_dihedral_angle_1_deg	5.644
r_scangle_it	5.38
r_scbond_it	3.893
r_mcangle_it	2.403
r_mcbond_it	1.669
r_angle_refined_deg	1.601
r_rigid_bond_restr	1.514

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.579
r_dihedral_angle_3_deg	12.518
r_dihedral_angle_4_deg	9.699
r_dihedral_angle_1_deg	5.644
r_scangle_it	5.38
r_scbond_it	3.893
r_mcangle_it	2.403
r_mcbond_it	1.669
r_angle_refined_deg	1.601
r_rigid_bond_restr	1.514
r_angle_other_deg	0.991
r_mcbond_other	0.594
r_chiral_restr	0.106
r_bond_refined_d	0.017
r_gen_planes_refined	0.009
r_bond_other_d	0.002
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_sphericity_free
r_sphericity_bonded