5CHJ

CRYSTAL STRUCTURE OF Fox-4 cephamycinase complexed with cephalothin BATSI (SM23)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2014-08-01
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9791
Spacegroup name	P 1 21 1
Unit cell lengths	74.294, 57.161, 83.229
Unit cell angles	90.00, 91.67, 90.00

Refinement procedure

Resolution	25.735 - 1.358
R-factor	0.1648
Rwork	0.163
R-free	0.19260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cgs
RMSD bond length	0.011
RMSD bond angle	1.460
Data reduction software	HKL-3000
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	83.194	83.194	1.430
High resolution limit [Å]	1.358	4.290	1.358
Rmerge		0.036	0.448
Rmeas	0.096
Rpim	0.050	0.030	0.324
Total number of observations	539219	16551	75926
Number of reflections	147034
<I/σ(I)>	9.9	21.7	2.6
Completeness [%]	97.8	94.7	96.5
Redundancy	3.7	3.5	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.05M zinc acetate, 20% PEG 3350, 1 mM SM23