2PV3

Crystallographic Structure of SurA fragment lacking the second peptidyl-prolyl isomerase domain complexed with peptide NFTLKFWDIFRK

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2006-06-21
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 32 2 1
Unit cell lengths	148.330, 148.330, 188.680
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 3.390
R-factor	0.284
Rwork	0.284
R-free	0.29900
Structure solution method	MAD
Starting model (for MR)	1m5y
RMSD bond length	0.010
RMSD bond angle	1.280
Data reduction software	HKL-2000
Data scaling software	SCALA
Phasing software	SnB
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.520
High resolution limit [Å]	3.390	3.390
Number of reflections	33486
<I/σ(I)>	17.5
Completeness [%]	99.1	99.8
Redundancy	4.2	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	1.4~1.8M sodium chloride, 0.1M potassium dihydrogen phosphate, 0.1 M sodium dihydrogen phosphate, 0.1M MES buffer, pH6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	1.4~1.8M sodium chloride, 0.1M potassium dihydrogen phosphate, 0.1 M sodium dihydrogen phosphate, 0.1M MES buffer, pH6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K