3G2B

crystal structure of PqqD from xanthomonas campestris

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97907, 0.96370, 0.976
Spacegroup name	C 2 2 21
Unit cell lengths	26.900, 66.250, 93.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.500 - 1.660
Rwork	0.196
R-free	0.22800
Structure solution method	MAD
RMSD bond length	0.005
RMSD bond angle	1.175
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SOLVE
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.580
High resolution limit [Å]	1.530	1.530
Number of reflections	10203
<I/σ(I)>	20.541
Completeness [%]	98.1	99.1
Redundancy	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	296	1.6M ammonium sulfate, 0.1M Tris pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 296K