4LT0

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	294	2 uL protein/carboplatin/DMSO solution [20 mg (0.6 mM) HEWL + 1.4 mg (1.8 mM) carboplatin in 1 mL distilled water + 75 uL DMSO] + 2 uL reservoir solution [65% MPD, 0.1 M citric acid, pH 4.0] against 1 mL of reservoir solution, crystals grew after ~4 weeks, data collected 1 week after crystal growth, VAPOR DIFFUSION, HANGING DROP, temperature 294K

Crystal Properties
Matthews coefficient	Solvent content
1.87	34.07

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	110	CCD	APEX II CCD		2013-03-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	BRUKER AXS MICROSTAR	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	19.19	81.6	0.34	9.2	26.1	7770	6342	4	0.9

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	2.03	99.8		2.71	0.9	12.3

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	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	19.19	4	7770	6342	315	98.9	0.226	0.22577	0.22298	0.28274	RANDOM	26.844

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]
-1.05			-1.05		2.1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.211
r_dihedral_angle_4_deg	14.65
r_dihedral_angle_3_deg	13.983
r_dihedral_angle_1_deg	6.862
r_long_range_B_refined	6.476
r_long_range_B_other	6.474
r_scangle_other	3.651
r_scbond_it	2.513
r_scbond_other	2.511
r_mcangle_it	2.142

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.211
r_dihedral_angle_4_deg	14.65
r_dihedral_angle_3_deg	13.983
r_dihedral_angle_1_deg	6.862
r_long_range_B_refined	6.476
r_long_range_B_other	6.474
r_scangle_other	3.651
r_scbond_it	2.513
r_scbond_other	2.511
r_mcangle_it	2.142
r_mcangle_other	2.142
r_angle_refined_deg	1.888
r_mcbond_it	1.375
r_mcbond_other	1.366
r_angle_other_deg	0.945
r_chiral_restr	0.099
r_bond_refined_d	0.017
r_gen_planes_refined	0.007
r_bond_other_d	0.002
r_gen_planes_other	0.001