5WCM

Crystal structure of the complex between class B3 beta-lactamase BJP-1 and 4-nitrobenzene-sulfonamide - new refinement

Replaces:  3M8T

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-04-19
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9340
Spacegroup name	P 1
Unit cell lengths	42.352, 44.908, 76.635
Unit cell angles	79.34, 90.59, 61.68

Refinement procedure

Resolution	50.000 - 1.200
R-factor	0.1334
Rwork	0.132
R-free	0.15980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lvz
RMSD bond length	0.009
RMSD bond angle	1.436
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.220
High resolution limit [Å]	1.200	3.260	1.200
Rmerge	0.044	0.035	0.292
Rmeas	0.049	0.040	0.341
Rpim	0.022	0.019	0.175
Number of reflections	124424		2429
<I/σ(I)>	14.3		4.4
Completeness [%]	82.1	92.4	32
Redundancy	4.5	4.9	3.6
CC(1/2)		0.992	0.934

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	30-35% PEG 4000, 5MM ZNCL2, 0.5M SODIUM ACETATE, TRIS-HCL 0.1M, PH 8.5