Experiment: 4NSH

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	VAPOR DIFFUSION, HANGING DROP	4.6	298	20mg of HEWL (0.6mM) was dissolved in 1ml distilled water. 1.4mg of carboplatin (1.8mM) was added with 75 l DMSO. 2 l of this mixed with 2 l resevoir soultion 0.2M NH4SO4, 0.1M NaAc in 25% PEG 4000 at pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
1.93	36.11

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		2013-07-29	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	2.1	30.71	94.6	0.126	19.2	20.8	6965	6593	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	2.1	2.13	99.7		0.499	2.2	5.8

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (I)	Cut-off Sigma (F)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2W1Y	2.1	30.71	2	4	6965	6593	327	99.65	0.199	0.19934	0.19627	0.26188	RANDOM	21.758

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]
-0.56			-0.56		1.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.13
r_dihedral_angle_4_deg	14.335
r_dihedral_angle_3_deg	13.629
r_dihedral_angle_1_deg	6.024
r_long_range_B_refined	4.255
r_long_range_B_other	4.254
r_scangle_other	1.836
r_mcangle_it	1.539
r_mcangle_other	1.539
r_angle_refined_deg	1.151

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.13
r_dihedral_angle_4_deg	14.335
r_dihedral_angle_3_deg	13.629
r_dihedral_angle_1_deg	6.024
r_long_range_B_refined	4.255
r_long_range_B_other	4.254
r_scangle_other	1.836
r_mcangle_it	1.539
r_mcangle_other	1.539
r_angle_refined_deg	1.151
r_scbond_it	1.097
r_scbond_other	1.097
r_mcbond_it	0.893
r_mcbond_other	0.884
r_angle_other_deg	0.629
r_chiral_restr	0.064
r_bond_refined_d	0.008
r_gen_planes_refined	0.004
r_gen_planes_other	0.001
r_bond_other_d
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