2AA4

Crystal structure of Escherichia coli putative N-ACETYLMANNOSAMINE KINASE, New York Structural Genomics Consortium

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.2	290	30% PEG 1500, pH 7.20, VAPOR DIFFUSION, SITTING DROP, temperature 290K

Crystal Properties
Matthews coefficient	Solvent content
2.1	40.97

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 40.991	�� = 90
b = 75.841	�� = 90
c = 166.646	�� = 90

Symmetry
Space Group	P 21 21 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	87	IMAGE PLATE	RIGAKU RAXIS IV	MIRRORS	2005-03-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	2.2	20	97	0.057	0.046	12.8	13.6	26544	26544			12

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.2	2.28	87.3		0.231	0.253	3.9	6.2	2367

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	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	MIR	THROUGHOUT	2.2	20	25610	25608	846	97.14	0.22	0.18044	0.17852	0.24298	RANDOM	35.415

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]
-0.34			0.05		0.29

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.794
r_dihedral_angle_3_deg	14.378
r_dihedral_angle_4_deg	11.364
r_scangle_it	5.891
r_dihedral_angle_1_deg	5.035
r_mcangle_it	4.536
r_scbond_it	4.05
r_mcbond_it	3.249
r_angle_refined_deg	1.026
r_nbtor_refined	0.292

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.794
r_dihedral_angle_3_deg	14.378
r_dihedral_angle_4_deg	11.364
r_scangle_it	5.891
r_dihedral_angle_1_deg	5.035
r_mcangle_it	4.536
r_scbond_it	4.05
r_mcbond_it	3.249
r_angle_refined_deg	1.026
r_nbtor_refined	0.292
r_symmetry_hbond_refined	0.235
r_xyhbond_nbd_refined	0.169
r_nbd_refined	0.161
r_symmetry_vdw_refined	0.113
r_chiral_restr	0.061
r_bond_refined_d	0.006
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4151
Nucleic Acid Atoms
Solvent Atoms	238
Heterogen Atoms	2

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
SOLVE	phasing
REFMAC	refinement

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.