PDB-7e3y: Crystal structure of serine acetyltransferase from Salmonella typ...

ID or keywords:

Entry

Database: PDB / ID: 7e3y

Title

Crystal structure of serine acetyltransferase from Salmonella typhimurium complexed with cysteine

Components

Serine acetyltransferase

Keywords

TRANSFERASE /

Salmonella / serine acetyltransferase / cysteine synthesis / beta-helix

Function / homology

Function and homology information

serine O-acetyltransferase /

serine O-acetyltransferase activity / cysteine biosynthetic process from serine /

cytoplasm
Similarity search - Function

Biological species

Salmonella typhimurium (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.9 Å

Authors

Momitani, K. / Shiba, T. / Sawa, T. / Ono, K. / Hurukawa, S.

Citation

Journal: To Be Published
Title: Crystal structure of serine acetyltransferase from Salmonella typhimurium
Authors: Momitani, K. / Shiba, T. / Sawa, T. / Ono, K. / Hurukawa, S.

History

Deposition	Feb 9, 2021	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Feb 16, 2022	Provider: repository / Type: Initial release
Revision 1.1	Nov 29, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7e3y.cif.gz	163.6 KB	Display	PDBx/mmCIF format
PDB format	pdb7e3y.ent.gz	129.5 KB	Display	PDB format
PDBx/mmJSON format	7e3y.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/e3/7e3y ftp://data.pdbj.org/pub/pdb/validation_reports/e3/7e3y	HTTPS FTP

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Related structure data

Related structure data	1t3dS S: Starting model for refinement
Similar structure data	4h7o-1 1ssm-d 1ssq-1 4hzc-2 6jvu-d 4hzc-1 4n6b-d 6fpi-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#39 - Mar 2003 lac Repressor similarity (5) #111 - Mar 2009 Hydrogenase similarity (1) #149 - May 2012 Leptin similarity (1) #165 - Sep 2013 Designed Protein Cages similarity (3) #49 - Jan 2004 Carbonic Anhydrase similarity (3)

Deposited unit

A: Serine acetyltransferase

B: Serine acetyltransferase

C: Serine acetyltransferase

hetero molecules

91.5 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Serine acetyltransferase

B: Serine acetyltransferase

C: Serine acetyltransferase

hetero molecules

A: Serine acetyltransferase

B: Serine acetyltransferase

C: Serine acetyltransferase

hetero molecules

defined by author&software
Evidence: gel filtration
183 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	121.946, 121.946, 127.674
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	154
Space group name H-M	P3₂21

#1: Protein	Serine acetyltransferase Mass: 30368.846 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Salmonella typhimurium (bacteria) Gene: cysE, cysE_2, A3104_05010, A3S30_03325, A3T81_03865, A3U32_05910, A3V03_14155, A3V89_00605, A3W57_03750, A3W75_06805, A3X15_00605, A3X55_00080, A3Y76_07725, A4N07_07765, A4O05_19775, A4O41_ ...Gene: cysE, cysE_2, A3104_05010, A3S30_03325, A3T81_03865, A3U32_05910, A3V03_14155, A3V89_00605, A3W57_03750, A3W75_06805, A3X15_00605, A3X55_00080, A3Y76_07725, A4N07_07765, A4O05_19775, A4O41_01790, A4R48_08690, A6D61_11790, AAA76_11610, AAB27_17455, AAB79_19720, AAC35_03385, ADQ28_09935, AF497_17930, AGM99_05360, AHN93_11890, AKH62_19345, AL144_08155, AL184_10015, AQ530_12860, AU613_13940, AVA38_11285, AVC05_03655, AVL16_07290, AWT30_08190, AXX99_15290, B1265_05120, B1398_09425, B1642_06975, B1P38_09830, B2E31_11880, B4V59_11595, B4W90_05495, B6362_02975, B7Q27_05115, B8Y16_03260, B8Z46_05940, B9C90_02855, B9C96_10315, B9M14_04925, B9O84_11950, BBQ66_14075, BIC00_08425, BIC13_02980, BK110_05315, BMS46_12410, BMU56_14195, BZ203_17890, BZZ88_00085, C5W43_16620, CA117_16150, CB102_05545, CB119_09360, CB198_17655, CB380_03895, CB535_00535, CB570_01590, CB646_00635, CBM67_04090, CBM76_13420, CBZ90_18180, CC339_16980, CC403_03935, CC453_00590, CC652_10560, CC971_08005, CCP17_05370, CDZ72_00595, CE70_05120, CED07_09290, CEQ70_11555, CFF58_15825, CFF59_21655, CHN22_12630, CIX60_11455, CPS79_04380, CQO33_02455, CSG22_16060, CVR97_16460, D4361_00625, D4387_02705, D4422_07755, D5823_17275, D5N86_07340, D5N95_00625, D5O82_09835, D5P17_09450, D5X47_03495, D5Y28_11620, D6422_07495, D6J79_02960, D8S24_00615, DD95_17050, DLB93_00625, DLR28_04410, DMI89_02470, DMO92_11510, DN165_05750, DNB97_11225, DNM27_07805, DNZ37_00625, DO533_17560, DP680_00625, DPB42_19835, DPD91_15055, DPF41_12545, DPF68_06335, DPS76_06820, DQD22_05835, DQR44_03500, DRM14_09405, DRR75_03105, DRT38_09905, DRT61_17240, DRV05_06840, DSF94_02935, DSG41_06155, DTF68_09510, DU071_11515, DU223_00560, DU657_09035, DU879_06680, DUV75_05150, DWU22_22860, DY580_11620, DYM27_08180, E0935_00610, E1A11_05640, E6W45_05260, EBD14_00615, EBK21_06025, EC404_07825, EEQ30_12730, EER35_03800, EHB09_10780, EL822_05165, ELS01_06130, EPB30_05915, EQG93_08200, EVY71_04300, EW905_00545, F0D96_11380, F2P00_06975, F3Q97_08320, F3R12_09715, F9G02_14295, F9O44_21530, FE758_20235, FEM52_11865, FGZ46_07805, FJM64_04730, FQC24_04900, G0038_06275, G0040_06595, G0042_11960, G0045_10175, G0047_05335, G0048_08845, G0051_05405, G0052_10600, G0059_05680, G0061_07930, G0062_08515, G0063_08400, G0067_09010, G0069_08585, G0070_07605, G0071_06945, G0072_14235, G0074_09985, G0076_07235, G0077_08775, G0080_10635, G0084_11395, G0086_10900, G0087_08845, G0088_07935, G0089_04955, G0090_03505, G0094_03735, G0100_14185, G0101_08035, G0102_07730, G0111_07360, G0113_08830, G0117_05565, G0123_08845, G0124_08575, G0148_07605, G0157_08260, G0170_09580, G0A05_13820, G0A28_16820, G0A32_13280, G0A39_15425, G0A43_20185, G0A44_17785, G0A46_16230, G0A50_13520, G0A51_13930, G0A52_15135, G0A53_12535, G0A58_12230, G0A60_12345, G0A61_12540, G0A63_11210, G0A66_13595, G0A67_22900, G0A70_12830, G0A73_17680, G0A76_09175, G0A79_14675, G0A88_05965, G0A92_06340, G0A96_05835, G0A97_12940, G0B03_06110, G0B05_02565, G0B07_02470, G0B08_03555, G0B12_00625, G0B96_06080, G0C03_02935, G0C04_06935, G0C34_08310, G0E15_12670, G0E20_13550, G0G84_08315, G0J24_04810, G0J26_08215, G0J27_13950, G0J28_05985, G0J31_03395, G0J33_04480, G0J34_09260, G0J36_06285, G0J37_09000, G0J40_07825, G0J43_04945, G0J44_09115, G0J45_06250, G0J46_06760, G0J47_08880, G0J49_07020, G0J50_09720, G0J51_07860, G0J53_02990, G0J55_05700, G0J58_03985, G0J59_16225, G0J62_15765, G0J65_11480, G0J66_02655, G0J67_05850, G0J69_02785, G0J71_02785, G0J73_12020, G0J76_02795, G0J79_08750, G0J81_05475, G0J82_07100, G0J85_05475, G0J89_11950, G0J92_11195, G0J94_12360, G0J96_10765, G0J97_15330, G0K00_17750, G0K02_08035, G0K03_06615, G0K04_18390, G0K05_22305, G0K07_02785, G0K10_07210, G0K13_05890, G0K15_04425, G0K16_11135, G0K18_14730, G0K19_03405, G0K20_00930, G0K23_06605, G0K25_00615, G0K26_09240, G0K28_12020, G0K30_06005, G0K31_02600, G0K32_20425, G0K33_05385, G0K37_00615, G0K38_10155, G0K39_00090, G0K41_19865, G0K42_08200, G0K44_09270, G0K46_05475, G0K47_18685, G0K48_11355, G0K49_12145, G0K52_13340, G0K53_13495, G0K56_11805, G0K58_10575, G0K59_12880, G0K61_08535, G0K65_06825, G0K68_04760, G0K70_16100, G0K72_03730, G0K74_20670, G0K75_06715, G0K78_17295, G0K80_13200, G0K83_05340, G0K84_13535, G0K85_10505, G0K88_002819, G0K89_003498, G0K90_000093, G0K94_002995, G0K95_000339, G0L00_000779, G0L02_000100, G0L03_16880, G0L06_01250, G0L07_01150, G0L10_19550, G0L14_03985, G0L15_16455, G0L18_02085, G0L19_18835, G0L20_10125, G0L24_13670, G0L25_22220, G0L29_22200, G0L31_11245, G0L32_09060, G0L34_21635, G0L35_22320, G0L36_21325, G0L37_21685, G0L38_21445, G0L40_16420, G0L42_19545, G0L48_20520, G0L49_19685, G0L51_15765, G0L52_21925, G0L55_15245, G0L59_23105, G0L62_16480, G0L63_14750, G0L65_23110, G0L67_22290, G0L68_14955, G0L70_08350, G0L73_13955, G0L76_22660, G0L77_11570, G0L78_15745, G0L79_12075, G0L83_21075, G0L86_003109, G0L88_16220, G0L89_22745, G0L91_15565, G0L93_19280, G0L96_03145, G0L98_19650, G0M00_23895, G0M05_22200, G0M06_004581, G0M10_05905, G0M13_004557, G0M14_22910, G0M16_01810, G0M18_003746, G0M21_21875, G0M22_004517, G0M25_004549, G0M26_23050, G0M27_17510, G0M28_13710, G0M29_004535, G0M30_23450, G0M33_09415, G0M35_12705, G0M36_23285, G0M38_22280, G0M39_09430, G0M41_10150, G0M45_10850, G0M46_002023, G0M48_002515, G0M53_10320, G0M55_14455, G0M56_24115, G0M58_25195, G0M63_15965, G0M65_15495, G0M67_11515, G0N45_04750, G0N48_08630, G0N51_12035, G0N53_03860, G0N55_07395, G0N57_03995, G0N58_04430, G0N59_10375, G0N60_09450, G0N61_05335, G0N62_04910, G0N64_07020, G0N65_05960, G0N66_09170, G0N67_07040, G0N71_08035, G0N75_10390, G0N78_06505, G0N82_06605, G0N84_07575, G0N85_03860, G0N86_11030, G0N88_07455, G0N89_06055, G0N90_07535, G0N92_16590, G0N94_07945, G0N95_15815, G0N98_20670, G0N99_03145, G0O00_03695, G0O03_07340, G0O10_06565, G0O14_22415, G0O15_13655, G0O18_14515, G0O19_09170, G0O20_06435, G0O22_05495, G0O25_08720, G0O27_07395, G0O31_07940, G0O32_05515, G0O36_06355, G0O37_08145, G0O39_05330, G0O40_13250, G0O41_07810, G0O42_07930, G0O43_08875, G0O44_05290, G0O47_08390, G0O52_07735, G0O55_07110, G0O57_07675, G0O58_09810, G0O59_14010, G0O60_09160, G0O63_04745, G0O66_13330, G0O68_07155, G0O70_08585, G0O71_08590, G0O74_07560, G0O75_07275, G0O77_08430, G0O78_08200, G0O80_07325, G0O81_03230, G0O82_10040, G0O84_08585, G0O85_05535, G0O86_10140, G0O87_07730, G0O88_03610, G0O89_05775, G0O92_08695, G0O93_04000, G0O94_13125, G0O97_02000, G0O99_13640, G0P00_14760, G0P01_18670, G0P02_06405, G0P05_12675, G0P06_08115, G0P08_08810, G0P12_13065, G0P13_05440, G0P17_06520, G0P18_07400, G0P19_05235, G0P24_21800, G0P26_08590, G0P28_08660, G0P30_08320, G0P31_10635, G0P36_13015, G0P37_01870, G0P41_15445, G0P44_03415, G0P45_06865, G0P48_07725, G0P49_00095, G0P52_05405, G0P53_00090, G0P56_09770, G0P57_08590, G0P58_04750, G0P63_20820, G0P65_04640, G0P67_09885, G0P68_07495, G0P69_00085, G0P73_13960, G0P75_01585, G0P76_03005, G1N61_05725, G1N64_05640, G1N66_05630, G1N68_05635, G1N71_05650, G1N72_05640, G1N86_05650, G1N87_05650, G1N91_06365, G1O00_02810, G1O02_05645, G1O04_05650, G1O05_05640, G1O08_05630, G1O10_07730, G1O12_05650, G1O16_05645, G1O17_05720, G1O18_05645, G1O20_05650, G1O23_05650, G1O25_05630, G1O26_05650, G1O27_05710, G1O28_05725, G1O29_05710, G1O32_05630, G1O34_05720, G1O38_06055, G1O40_05650, G1O43_05635, G1O46_02805, G1O48_05725, G1O49_05720, G1O51_05645, G1O53_05705, G1O62_05645, G1O63_05635, G1O65_05725, G1O67_07185, G1O68_05650, G1O69_05650, G1O71_08805, G1O72_05725, G1O76_05725, G1O77_05650, G1O80_05720, G1O81_05645, G1O83_05715, G1O84_05725, G1O87_05725, G1O88_05725, G1O89_05650, G1O90_05725, G1O93_05715, G1O94_05710, G1O96_05720, G1P02_05710, G1P03_05750, G1P06_05705, G1P09_03440, G1P10_05650, G1P12_05725, G1P14_00615, G1P15_07845, G1P17_05725, G1P19_05720, G1P23_05720, G1P24_05640, G1P25_05725, G1P26_05645, G1P29_05730, G1P31_05705, G1P35_05650, G1P36_05645, G1P37_05675, G1P40_02880, G1P44_05645, G1P45_05715, G1P47_05720, G1P48_05725, G1P51_05725, G1P52_05675, G1P53_05675, G1P54_05725, G1P55_05720, G1P56_05705, G1P57_05725, G1P58_05710, G1P59_05725, G1P61_08130, G1P64_05725, G1P67_05720, G1P69_05630, G1P72_13410, G1P75_05650, G1P76_05635, G1P78_03455, G1P83_03470, G1P84_05645, G1P87_05715, G1P90_05470, G1P91_05710, G1Q03_05645, G1Q08_04940, G1Q67_05715, G1Q78_05350, G1Q81_05720, G1Q83_05725, G1Q84_05380, G1Q85_05680, G1Q86_05635, G1Q88_02810, G1Q90_05710, G1Q91_05650, G1Q93_04705, G1Q96_05615, G1Q98_05650, G1Q99_05710, G1R01_05630, G1R02_02810, G1R03_05720, G1R04_05725, G1R08_05700, G1R13_05205, G1R15_04800, G1R20_03600, G1R21_05405, G1R22_02885, G1R23_03440, G1R27_05625, G1R28_05725, G1R29_05720, G1R30_05725, G1R31_05920, G1R36_05725, G1R38_05645, G1R40_02885, G1R42_02810, G1R44_05720, G1R45_07405, G1R47_03455, G1R48_12060, G1R51_05635, G1R53_05705, G1R63_05725, G1R69_00615, G1R87_03440, G1R93_05635, G1S02_05725, G2203_07765, G2212_09145, G2218_10300, G2221_14195, G2279_11805, G2290_12405, G2793_19520, G2918_13280, G2951_05970, G3221_002735, G3230_003661, G3231_002058, G3247_001662, G3248_001249, G3254_004653, G3263_002848, G3270_003483, G3275_000682, G3312_003008, G3336_001558, G3357_001614, G3369_004081, G3433_004108, G3460_000123, G3464_004578, G3593_001957, G3A35_05770, G3V06_000948, G3V14_003067, G3V17_000398, G3V21_003292, G3V56_000511, G3V57_001846, G3X03_001756, G4189_001013, G4190_000691, G4192_000764, G4198_000416, G4201_002053, G4202_001427, G4A01_003792, G4A73_001972, G4A83_004200, G4A85_000746, G4A87_001080, G4B68_002321, G4B72_002739, G4B74_000633, G4C74_000683, G4D32_002911, G4D46_002506, G4F88_00735, G4F89_00735, G4F91_00735, G4F92_00735, G4G47_002645, G4G62_000458, G4G67_002666, G4G68_004542, G4G75_001629, G4G76_001514, G4G79_002622, G4G97_002461, G4H00_000745, G4H04_004327, G4H07_002948, G4H08_004500, G4H18_000683, G4H21_000683, G4H24_000682, G4H63_001204, G4I66_003423, G4J07_001259, G4J08_002126, G4J11_000322, G4J12_004152, G4J18_001975, G4J20_003718, G4J37_004373, G4J39_002399, G4J41_003048, G4J45_002783, G4J90_001664, G4K02_004273, G4K03_000418, G4O54_000596, G4O56_001522, G4O59_000764, G4O60_000633, G4O67_000041, G4O69_001236, G4P29_001036, G4P83_001803, G4P85_000745, G4P89_004809, G4P91_001013, G4P93_003087, G4Q12_001877, G4Q28_000682, G4Q31_000680, G4Q50_002094, G4Q52_001753, G4Q59_002758, G4Q60_000745, G4Q63_002192, G4Q67_004686, G4Q94_004523, G4R01_000744, G4R15_002742, G4R16_000689, G4W68_002210, G4W73_000507, G4W86_000936, G4W87_000682, G4W88_000682, G4W91_000123, G4Y10_004041, G9269_000786, G9302_000745, G9304_001353, G9305_004644, G9309_002663, G9313_000745, G9314_001496, G9367_001426, G9381_000603, G9C24_000334, G9C41_000948, G9C46_000802, G9C47_000633, G9C49_001006, G9C57_000680, G9G03_000449, G9G04_003063, G9G34_003222, G9G36_000529, G9G45_003510, G9G50_002092, G9G62_002092, G9W19_001421, G9W28_001623, G9W45_000017, G9W52_003607, G9W63_003565, G9W65_000680, G9W79_002092, G9W95_000683, G9W96_002720, G9X40_003429, GB021_11805, GB040_12885, GB055_08210, GB076_09745, GB106_05695, GB114_08185, GB120_05320, GB122_13725, GB131_20140, GB139_06635, GB171_03895, GB209_07080, GB221_07630, GB224_01095, GB238_15545, GB280_05405, GB321_07280, GB331_06995, GB339_12970, GB342_04855, GB368_11975, GB372_06385, GB416_15230, GB452_13530, GB459_13980, GB466_11775, GB505_11655, GB510_13970, GB551_03965, GB567_11135, GB645_22820, GBS44_03685, GBS58_05785, GBV53_06255, GBV54_10700, GBV60_02695, GBW03_22605, GBW44_14690, GBW52_04290, GBW76_13525, GBX12_15580, GBX20_14710, GBX46_08050, GBX55_07405, GBX64_03720, GBY13_10985, GBY23_15105, GBY73_05835, GBZ51_22620, GBZ55_00335, GCZ80_14935, GEZ01_02745, GJE27_05415, GJE28_04290, GNA59_001887, GNA88_002670, GNA97_002817, GNA99_002384, GNB28_002467, GNB36_000576, GNB86_001140, GNC11_000679, GNC19_001022, GNC45_001117, GNC75_002181, GNC95_001257, GT380_05210, GTH60_03610, GTH62_23080, GTH63_08090, GTH66_08195, GTH67_12100, GTH68_08520, GTH70_15250, GTH72_08450, GTH73_05335, GTH75_06065, GTH77_01895, GTH78_08535, GTH79_23075, GTH81_13730, GTH85_08830, GTH87_09160, GTH89_15910, GTH90_13615, GTH91_19520, GTH93_08585, GTH94_05585, GTH99_10220, GXC51_05290, GXC56_05290, GXG40_05290, GYI58_10495, GYI62_000688, GYI77_08995, GYJ04_01855, GYJ24_05585, GYJ27_22050, GYJ28_001631, GYJ30_09795, GYJ32_11095, GYJ53_05720, GYJ59_05240, GYJ60_05710, H8S97_18910, KP44_05380, NG06_09070, R035_07705, SE14_03921, STMLT2P22_CBEKMEGD_04469, Z700_03325, ZV33_03350, ZX03_18590, ZY40_04845 Production host: Escherichia coli (E. coli) / References: UniProt: A0A0D6I3Y9, serine O-acetyltransferase
#2: Chemical	ChemComp-CYS / CYSTEINE / Cysteine Type: L-peptide linking / Mass: 121.158 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₃H₇NO₂S / Feature type: SUBJECT OF INVESTIGATION
#3: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 204 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 3.01 Å³/Da / Density % sol: 62.92 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7 / Details: 100 mM HEPES, 100 mM Sodium chloride, 6% MPD / PH range: 7.0 - 7.4

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SPring-8 / Beamline: BL44XU / Wavelength: 0.9 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Apr 12, 2019
Radiation	Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9 Å / Relative weight: 1
Reflection	Resolution: 1.9→50 Å / Num. obs: 86865 / % possible obs: 99.8 % / Redundancy: 15.1 % / CC_1/2: 0.999 / R_merge(I) obs: 0.07 / R_rim(I) all: 0.072 / Net I/σ(I): 24.74
Reflection shell	Resolution: 1.9→2.01 Å / Redundancy: 14.4 % / R_merge(I) obs: 0.471 / Mean I/σ(I) obs: 5.5 / Num. unique obs: 13719 / CC_1/2: 0.979 / R_rim(I) all: 0.488 / % possible all: 98.8

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0049	refinement
XDS		data reduction
XDS		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1t3d

1t3d

Resolution: 1.9→19.74 Å / Cor.coef. F_o:F_c: 0.97 / Cor.coef. F_o:F_c free: 0.964 / SU B: 2.387 / SU ML: 0.071 / Cross valid method: THROUGHOUT / ESU R: 0.106 / ESU R Free: 0.099 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.18879	4344	5 %	RANDOM
R_work	0.17122	-	-	-
obs	0.17211	82385	99.71 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 38.117 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.03 Å²	0.02 Å²	0 Å²
2-	-	0.03 Å²	-0 Å²
3-	-	-	-0.1 Å²

Refinement step

Cycle: 1 / Resolution: 1.9→19.74 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5796	0	21	204	6021

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.019	5931
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	5856
X-RAY DIFFRACTION	r_angle_refined_deg	1.423	1.964	8043
X-RAY DIFFRACTION	r_angle_other_deg	0.809	3	13467
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.015	5	768
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.068	23.816	228
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.235	15	996
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	13.487	15	36
X-RAY DIFFRACTION	r_chiral_restr	0.092	0.2	921
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.021	6693
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	1269
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	2.189	3.539	3090
X-RAY DIFFRACTION	r_mcbond_other	2.19	3.539	3089
X-RAY DIFFRACTION	r_mcangle_it	2.953	5.291	3852
X-RAY DIFFRACTION	r_mcangle_other	2.952	5.291	3853
X-RAY DIFFRACTION	r_scbond_it	3.369	4.046	2841
X-RAY DIFFRACTION	r_scbond_other	3.37	4.047	2840
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	5.197	5.886	4192
X-RAY DIFFRACTION	r_long_range_B_refined	6.044	28.717	6751
X-RAY DIFFRACTION	r_long_range_B_other	6.043	28.717	6752
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 1.9→1.946 Å

	R_factor	Num. reflection	% reflection
R_free	0.252	329	-
R_work	0.217	5806	-
obs	-	-	97.52 %

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