Experiment: 1P62

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	9	298	20%(w/v)PEG1K, 100mM magnesium acetate, 100mM TRIS, 5mM gemcitabine, 5mM ADP, 5mM MgCl2, 5mM DTT, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.53	51.34

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	MARRESEARCH		2002-11-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID	1.0000	APS	22-ID

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	1.9	30		0.054	24.2	11.9		25412			30.2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.9	1.95			0.533	4.7

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	MAD	THROUGHOUT	1.9	20	22863	2549	99.51	0.18171	0.17892	0.20713	RANDOM	31.92

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]
1.46			1.46		-2.92

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.912
r_scangle_it	4.879
r_scbond_it	3.089
r_mcangle_it	2.213
r_angle_refined_deg	1.78
r_mcbond_it	1.26
r_angle_other_deg	0.954
r_symmetry_vdw_other	0.32
r_nbd_other	0.244
r_nbd_refined	0.216

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.912
r_scangle_it	4.879
r_scbond_it	3.089
r_mcangle_it	2.213
r_angle_refined_deg	1.78
r_mcbond_it	1.26
r_angle_other_deg	0.954
r_symmetry_vdw_other	0.32
r_nbd_other	0.244
r_nbd_refined	0.216
r_symmetry_hbond_refined	0.179
r_xyhbond_nbd_refined	0.142
r_symmetry_vdw_refined	0.13
r_chiral_restr	0.112
r_nbtor_other	0.082
r_bond_refined_d	0.021
r_gen_planes_other	0.013
r_gen_planes_refined	0.011
r_bond_other_d	0.002