4NSG

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2W1Y	PDB ENTRY 2W1Y

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	Batch	4.7	294	20mg HEWL co-crystallised with 1.4mg carboplatin with 75 l DMSO, 462.5 l 0.1M NaAc and 462.5 l 1M NaBr solution., pH 4.7, Batch, temperature 294K

Crystal Properties
Matthews coefficient	Solvent content
1.99	38.31

Symmetry
Space Group	P 43 21 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	APEX II CCD		2013-10-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	BRUKER AXS MICROSTAR-H	1.5418

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	55.42	94.6	0.224	10.8	18.1	8110	7675	4	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	2	2.1	85.9		0.619	1.3	3.6

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2W1Y	2	55.42	8110	7675	376	97.47	0.22121	0.21886	0.27085	RANDOM	13.759

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]
-0.19			-0.19		0.39

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.262
r_dihedral_angle_4_deg	18.457
r_dihedral_angle_3_deg	12.721
r_dihedral_angle_1_deg	5.272
r_long_range_B_refined	2.421
r_long_range_B_other	2.42
r_angle_refined_deg	0.685
r_mcangle_it	0.574
r_mcangle_other	0.574
r_angle_other_deg	0.536

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.262
r_dihedral_angle_4_deg	18.457
r_dihedral_angle_3_deg	12.721
r_dihedral_angle_1_deg	5.272
r_long_range_B_refined	2.421
r_long_range_B_other	2.42
r_angle_refined_deg	0.685
r_mcangle_it	0.574
r_mcangle_other	0.574
r_angle_other_deg	0.536
r_scangle_other	0.497
r_mcbond_it	0.313
r_mcbond_other	0.313
r_scbond_it	0.276
r_scbond_other	0.271
r_chiral_restr	0.042
r_bond_refined_d	0.003
r_gen_planes_refined	0.002
r_bond_other_d
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded