Data quality metrics extracted from 5i2b.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": "7e1c2518df8d82bb9eee4d861ccb8cd5",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 38.59,
    "b": 70.25,
    "c": 140.73,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.012,1.700],
    "number_observations_unique": 21509,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.028
      },
      {
        "type": "I/SigI",
        "value": 26.920
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 3.8
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.740,1.700],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.510
        },
        {
          "type": "I/SigI",
          "value": 2.380
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 2.8
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.740],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.440
        },
        {
          "type": "I/SigI",
          "value": 2.660
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [1.840,1.790],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.316
        },
        {
          "type": "I/SigI",
          "value": 3.730
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.840],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.264
        },
        {
          "type": "I/SigI",
          "value": 4.470
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.900],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "I/SigI",
          "value": 6.350
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.960],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "I/SigI",
          "value": 8.960
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.030],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "I/SigI",
          "value": 11.900
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.110],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 15.490
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.190],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 18.700
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.290],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 22.640
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.400],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 25.660
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.530],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 31.230
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.690],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 37.000
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.870],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 45.180
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.100],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 58.960
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.400],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 76.780
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.390,3.800],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.016
        },
        {
          "type": "I/SigI",
          "value": 93.870
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.380,4.390],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 103.590
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [7.600,5.380],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 96.380
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [39.02,7.600],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.016
        },
        {
          "type": "I/SigI",
          "value": 99.600
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 39.012 39.020 1.790
High resolution limit [Å] 1.700 7.600 1.740
R(merge) 0.0280 0.0160 0.4400
CC(1/2) 1.000 - -
Completeness [%] 99.7 98.6 99.3
Multiplicity 3.8 - -


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

Resolution [Å] R(merge) Completeness [%] Multiplicity
39.020-7.600 0.0160 98.6 -
7.600-5.380 0.0170 100.0 -
5.380-4.390 0.0150 100.0 -
4.390-3.800 0.0160 100.0 -
3.800-3.400 0.0170 99.9 -
3.400-3.100 0.0200 99.8 -
3.100-2.870 0.0240 99.6 -
2.870-2.690 0.0310 99.6 -
2.690-2.530 0.0380 99.9 -
2.530-2.400 0.0470 99.9 -
2.400-2.290 0.0560 99.7 -
2.290-2.190 0.0670 99.7 -
2.190-2.110 0.0790 99.8 -
2.110-2.030 0.1060 99.8 -
2.030-1.960 0.1360 99.9 -
1.960-1.900 0.1930 100.0 -
1.900-1.840 0.2640 99.7 -
1.840-1.790 0.3160 99.5 -
1.790-1.740 0.4400 99.3 -
1.740-1.700 0.5100 99.1 2.8