2RHS

PheRS from Staphylococcus haemolyticus- rational protein engineering and inhibitor studies

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	298	18% PEG3350, 0.2M sodium/potassium phosphate, pH 7.0, vapor diffusion, sitting drop, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.55	51.86

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 60.714	α = 90
b = 87.861	β = 90.59
c = 234.036	γ = 90

Symmetry
Space Group	P 1 21 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 325 mm CCD	Si monochromator	2006-11-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 17-ID	1.0	APS	17-ID

Data Collection

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	2.2	57.3	89.3	0.057	13.95	3.5	111713	111713			42

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)
	2.2	2.3	56.2		0.44	2.3	2.6	8712

Refinement

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		THROUGHOUT	2.2	57.3	111707	5602	89.31	0.197	0.193	0.271	RANDOM	39.61

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]
0.26		-0.05	0.59		-0.85

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.517
r_dihedral_angle_4_deg	22.352
r_dihedral_angle_3_deg	21.774
r_dihedral_angle_1_deg	10.289
r_scangle_it	7.844
r_scbond_it	5.42
r_mcangle_it	3.276
r_mcbond_it	2.123
r_angle_refined_deg	1.81
r_nbtor_refined	0.334

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.517
r_dihedral_angle_4_deg	22.352
r_dihedral_angle_3_deg	21.774
r_dihedral_angle_1_deg	10.289
r_scangle_it	7.844
r_scbond_it	5.42
r_mcangle_it	3.276
r_mcbond_it	2.123
r_angle_refined_deg	1.81
r_nbtor_refined	0.334
r_symmetry_vdw_refined	0.332
r_nbd_refined	0.262
r_symmetry_hbond_refined	0.246
r_xyhbond_nbd_refined	0.224
r_chiral_restr	0.141
r_bond_refined_d	0.008
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	16444
Nucleic Acid Atoms
Solvent Atoms	946
Heterogen Atoms	71

Software

Software
Software Name	Purpose
REFMAC	refinement
PDB_EXTRACT	data extraction
MAR345	data collection
HKL-2000	data reduction
SCALEPACK	data scaling
AMoRE	phasing

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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 R01GM133198.