Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 6n2s.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data

{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "889e3a5928449cd110b0d29856fe37ad",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 49.066,
    "b": 79.631,
    "c": 55.427,
    "alpha": 90.00,
    "beta": 106.46,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.450],
    "number_observations": 46211,
    "number_observations_unique": 14763,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.093
      },
      {
        "type": "R(meas)",
        "value": 0.112
      },
      {
        "type": "R(pim)",
        "value": 0.061
      },
      {
        "type": "I/SigI",
        "value": 11.000
      },
      {
        "type": "Completeness",
        "value": 98.600
      },
      {
        "type": "Redundancy",
        "value": 3.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.490,2.450],
      "number_observations_unique": 641,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.472
        },
        {
          "type": "R(meas)",
          "value": 0.596
        },
        {
          "type": "R(pim)",
          "value": 0.358
        },
        {
          "type": "Completeness",
          "value": 86.900
        },
        {
          "type": "Redundancy",
          "value": 2.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.813
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.490],
      "number_observations_unique": 675,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.512
        },
        {
          "type": "R(meas)",
          "value": 0.638
        },
        {
          "type": "R(pim)",
          "value": 0.375
        },
        {
          "type": "Completeness",
          "value": 92.700
        },
        {
          "type": "Redundancy",
          "value": 2.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.851
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.540],
      "number_observations_unique": 743,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.450
        },
        {
          "type": "R(meas)",
          "value": 0.554
        },
        {
          "type": "R(pim)",
          "value": 0.319
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 2.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.869
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.590],
      "number_observations_unique": 729,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.499
        },
        {
          "type": "R(meas)",
          "value": 0.604
        },
        {
          "type": "R(pim)",
          "value": 0.336
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.885
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.640],
      "number_observations_unique": 752,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.409
        },
        {
          "type": "R(meas)",
          "value": 0.493
        },
        {
          "type": "R(pim)",
          "value": 0.272
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.916
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.700],
      "number_observations_unique": 743,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.388
        },
        {
          "type": "R(meas)",
          "value": 0.465
        },
        {
          "type": "R(pim)",
          "value": 0.253
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.940
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.760],
      "number_observations_unique": 751,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.365
        },
        {
          "type": "R(meas)",
          "value": 0.439
        },
        {
          "type": "R(pim)",
          "value": 0.241
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.942
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.830],
      "number_observations_unique": 744,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.293
        },
        {
          "type": "R(meas)",
          "value": 0.351
        },
        {
          "type": "R(pim)",
          "value": 0.191
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.962
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.900],
      "number_observations_unique": 737,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.259
        },
        {
          "type": "R(meas)",
          "value": 0.310
        },
        {
          "type": "R(pim)",
          "value": 0.167
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.958
        }
      ]
    },
    {
      "resolution_limits": [3.090,2.990],
      "number_observations_unique": 758,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.171
        },
        {
          "type": "R(meas)",
          "value": 0.205
        },
        {
          "type": "R(pim)",
          "value": 0.112
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [3.200,3.090],
      "number_observations_unique": 720,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "R(meas)",
          "value": 0.138
        },
        {
          "type": "R(pim)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [3.320,3.200],
      "number_observations_unique": 764,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.101
        },
        {
          "type": "R(pim)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [3.480,3.320],
      "number_observations_unique": 765,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.090
        },
        {
          "type": "R(pim)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.480],
      "number_observations_unique": 713,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.104
        },
        {
          "type": "R(pim)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [3.890,3.660],
      "number_observations_unique": 764,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "R(meas)",
          "value": 0.111
        },
        {
          "type": "R(pim)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [4.190,3.890],
      "number_observations_unique": 747,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.086
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [4.610,4.190],
      "number_observations_unique": 759,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "R(pim)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [5.280,4.610],
      "number_observations_unique": 733,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.075
        },
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [6.650,5.280],
      "number_observations_unique": 763,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "R(pim)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.650],
      "number_observations_unique": 762,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    }
  ]

}

Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.450	6.650	2.490
R(merge)	0.0930	0.0490	0.5120
R(meas)	0.1120	0.0580	0.6380
R(pim)	0.0610	0.0320	0.3750
CC(1/2)	-	0.996	0.851
Completeness [%]	98.6	97.2	92.7
Multiplicity	3.1	3.2	2.4

Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	6.650	0.0490	0.0580	0.0320	0.996	97.2	3.2
6.650	-	5.280	0.0550	0.0650	0.0360	0.993	100.0	3.3
5.280	-	4.610	0.0630	0.0750	0.0400	0.994	99.5	3.3
4.610	-	4.190	0.0860	0.1020	0.0550	0.984	100.0	3.3
4.190	-	3.890	0.0720	0.0860	0.0460	0.992	98.9	3.3
3.890	-	3.660	0.0930	0.1110	0.0600	0.975	100.0	3.3
3.660	-	3.480	0.0870	0.1040	0.0560	0.975	99.7	3.3
3.480	-	3.320	0.0750	0.0900	0.0490	0.990	100.0	3.3
3.320	-	3.200	0.0850	0.1010	0.0550	0.991	100.0	3.3
3.200	-	3.090	0.1160	0.1380	0.0750	0.985	99.9	3.3
3.090	-	2.990	0.1710	0.2050	0.1120	0.977	100.0	3.2
2.990	-	2.900	0.2590	0.3100	0.1670	0.958	100.0	3.2
2.900	-	2.830	0.2930	0.3510	0.1910	0.962	99.9	3.2
2.830	-	2.760	0.3650	0.4390	0.2410	0.942	100.0	3.2
2.760	-	2.700	0.3880	0.4650	0.2530	0.940	99.9	3.2
2.700	-	2.640	0.4090	0.4930	0.2720	0.916	99.9	3.1
2.640	-	2.590	0.4990	0.6040	0.3360	0.885	99.7	3.1
2.590	-	2.540	0.4500	0.5540	0.3190	0.869	97.1	2.7
2.540	-	2.490	0.5120	0.6380	0.3750	0.851	92.7	2.4
2.490	-	2.450	0.4720	0.5960	0.3580	0.813	86.9	2.2