4Y1R

SAV1875-cysteinesulfonic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97960
Spacegroup name	P 21 21 2
Unit cell lengths	81.429, 94.715, 42.418
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.330 - 1.650
R-factor	0.19147
Rwork	0.190
R-free	0.21717
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4y0n
RMSD bond length	0.009
RMSD bond angle	1.379
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	1.680
High resolution limit [Å]	1.650	4.480	1.650
Rmerge	0.057	0.037	0.236
Rmeas	0.059	0.039	0.253
Rpim	0.017	0.012	0.089
Total number of observations	470168
Number of reflections	39845
<I/σ(I)>	23.5
Completeness [%]	98.2	97.4	83.1
Redundancy	11.8	11.4	7.6
CC(1/2)		0.998	0.973

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	PPG400, Bis-Tris