3NRB

Crystal structure of a formyltetrahydrofolate deformylase (purU, PP_1943) from PSEUDOMONAS PUTIDA KT2440 at 2.05 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-30
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837,0.97925,0.97911
Spacegroup name	P 21 21 21
Unit cell lengths	82.452, 118.245, 129.193
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.961 - 2.050
R-factor	0.187
Rwork	0.184
R-free	0.24000
Structure solution method	MAD
RMSD bond length	0.017
RMSD bond angle	1.583
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	HELXD
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.961	29.960	2.100
High resolution limit [Å]	2.050	9.170	2.050
Rmerge	0.143	0.038	0.804
Total number of observations		3273	21973
Number of reflections	79699
<I/σ(I)>	8.1	25.4	1.6
Completeness [%]	99.8	95.3	100
Redundancy	3.7	3.5	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	277	1.0000M NaCitrate, 0.1M CHES pH 9.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K