Data quality metrics extracted from 2ict.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": "84328df86d832e7745675af8218a289a",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 90.535,
    "b": 26.364,
    "c": 39.485,
    "alpha": 90.00,
    "beta": 91.51,
    "gamma": 90.00
  },
  "wavelengths": [0.97941],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.000,1.630],
    "number_observations_unique": 11696,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.237
      },
      {
        "type": "I/SigI",
        "value": 6.900
      },
      {
        "type": "Completeness",
        "value": 98.500
      },
      {
        "type": "Redundancy",
        "value": 5.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.66,1.63],
      "number_observations_unique": 544,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.802
        },
        {
          "type": "Completeness",
          "value": 95.40
        },
        {
          "type": "Redundancy",
          "value": 3.80
        }
      ]
    },
    {
      "resolution_limits": [1.69,1.66],
      "number_observations_unique": 578,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.825
        },
        {
          "type": "Completeness",
          "value": 97.10
        },
        {
          "type": "Redundancy",
          "value": 4.20
        }
      ]
    },
    {
      "resolution_limits": [1.72,1.69],
      "number_observations_unique": 546,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.713
        },
        {
          "type": "Completeness",
          "value": 95.50
        },
        {
          "type": "Redundancy",
          "value": 4.60
        }
      ]
    },
    {
      "resolution_limits": [1.76,1.72],
      "number_observations_unique": 590,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.673
        },
        {
          "type": "Completeness",
          "value": 98.70
        },
        {
          "type": "Redundancy",
          "value": 4.80
        }
      ]
    },
    {
      "resolution_limits": [1.79,1.76],
      "number_observations_unique": 547,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.574
        },
        {
          "type": "Completeness",
          "value": 95.50
        },
        {
          "type": "Redundancy",
          "value": 5.00
        }
      ]
    },
    {
      "resolution_limits": [1.84,1.79],
      "number_observations_unique": 580,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.5
        },
        {
          "type": "Completeness",
          "value": 99.00
        },
        {
          "type": "Redundancy",
          "value": 5.30
        }
      ]
    },
    {
      "resolution_limits": [1.88,1.84],
      "number_observations_unique": 610,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.428
        },
        {
          "type": "Completeness",
          "value": 97.30
        },
        {
          "type": "Redundancy",
          "value": 5.60
        }
      ]
    },
    {
      "resolution_limits": [1.93,1.88],
      "number_observations_unique": 550,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.383
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 5.60
        }
      ]
    },
    {
      "resolution_limits": [1.99,1.93],
      "number_observations_unique": 582,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.349
        },
        {
          "type": "Completeness",
          "value": 97.30
        },
        {
          "type": "Redundancy",
          "value": 5.90
        }
      ]
    },
    {
      "resolution_limits": [2.05,1.99],
      "number_observations_unique": 602,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.288
        },
        {
          "type": "Completeness",
          "value": 99.70
        },
        {
          "type": "Redundancy",
          "value": 6.00
        }
      ]
    },
    {
      "resolution_limits": [2.13,2.05],
      "number_observations_unique": 570,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.265
        },
        {
          "type": "Completeness",
          "value": 98.40
        },
        {
          "type": "Redundancy",
          "value": 6.10
        }
      ]
    },
    {
      "resolution_limits": [2.21,2.13],
      "number_observations_unique": 589,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.239
        },
        {
          "type": "Completeness",
          "value": 98.50
        },
        {
          "type": "Redundancy",
          "value": 6.30
        }
      ]
    },
    {
      "resolution_limits": [2.31,2.21],
      "number_observations_unique": 580,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.19
        },
        {
          "type": "Completeness",
          "value": 99.70
        },
        {
          "type": "Redundancy",
          "value": 6.30
        }
      ]
    },
    {
      "resolution_limits": [2.43,2.31],
      "number_observations_unique": 597,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.157
        },
        {
          "type": "Completeness",
          "value": 99.30
        },
        {
          "type": "Redundancy",
          "value": 6.40
        }
      ]
    },
    {
      "resolution_limits": [2.59,2.43],
      "number_observations_unique": 588,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "Completeness",
          "value": 99.20
        },
        {
          "type": "Redundancy",
          "value": 6.50
        }
      ]
    },
    {
      "resolution_limits": [2.79,2.59],
      "number_observations_unique": 596,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "Completeness",
          "value": 99.30
        },
        {
          "type": "Redundancy",
          "value": 6.50
        }
      ]
    },
    {
      "resolution_limits": [3.07,2.79],
      "number_observations_unique": 591,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.20
        },
        {
          "type": "Redundancy",
          "value": 6.50
        }
      ]
    },
    {
      "resolution_limits": [3.51,3.07],
      "number_observations_unique": 594,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.50
        }
      ]
    },
    {
      "resolution_limits": [4.42,3.51],
      "number_observations_unique": 630,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 6.50
        }
      ]
    },
    {
      "resolution_limits": [30.00,4.42],
      "number_observations_unique": 632,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.20
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 30.000 30.000 1.690
High resolution limit [Å] 1.630 4.420 1.660
R(merge) 0.2370 - 0.8250
Completeness [%] 98.5 100.0 97.1
Multiplicity 5.7 6.2 4.2


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

Resolution [Å] R(merge) Completeness [%] Multiplicity
30.000-4.420 - 100.0 6.2
4.420-3.510 - 99.8 6.5
3.510-3.070 - 100.0 6.5
3.070-2.790 - 99.2 6.5
2.790-2.590 0.1720 99.3 6.5
2.590-2.430 0.1390 99.2 6.5
2.430-2.310 0.1570 99.3 6.4
2.310-2.210 0.1900 99.7 6.3
2.210-2.130 0.2390 98.5 6.3
2.130-2.050 0.2650 98.4 6.1
2.050-1.990 0.2880 99.7 6.0
1.990-1.930 0.3490 97.3 5.9
1.930-1.880 0.3830 99.8 5.6
1.880-1.840 0.4280 97.3 5.6
1.840-1.790 0.5000 99.0 5.3
1.790-1.760 0.5740 95.5 5.0
1.760-1.720 0.6730 98.7 4.8
1.720-1.690 0.7130 95.5 4.6
1.690-1.660 0.8250 97.1 4.2
1.660-1.630 0.8020 95.4 3.8