Data quality metrics extracted from 5bq2.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": "9667e7b41088538e5f9eee6fa249aaa3",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 130.17,
    "b": 166.81,
    "c": 81.45,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97872],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.700],
    "number_observations": 780951,
    "number_observations_unique": 193295,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.083
      },
      {
        "type": "R(meas)",
        "value": 0.095
      },
      {
        "type": "I/SigI",
        "value": 12.070
      },
      {
        "type": "Completeness",
        "value": 99.300
      },
      {
        "type": "Redundancy",
        "value": 4.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.740,1.700],
      "number_observations": 58698,
      "number_observations_unique": 14225,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.459
        },
        {
          "type": "R(meas)",
          "value": 0.526
        },
        {
          "type": "I/SigI",
          "value": 2.880
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.1
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.740],
      "number_observations": 57170,
      "number_observations_unique": 13861,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.373
        },
        {
          "type": "R(meas)",
          "value": 0.428
        },
        {
          "type": "I/SigI",
          "value": 3.520
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [1.840,1.790],
      "number_observations": 55896,
      "number_observations_unique": 13500,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.326
        },
        {
          "type": "R(meas)",
          "value": 0.373
        },
        {
          "type": "I/SigI",
          "value": 4.060
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.840],
      "number_observations": 53938,
      "number_observations_unique": 13081,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.263
        },
        {
          "type": "R(meas)",
          "value": 0.302
        },
        {
          "type": "I/SigI",
          "value": 5.080
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.900],
      "number_observations": 52195,
      "number_observations_unique": 12700,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.220
        },
        {
          "type": "R(meas)",
          "value": 0.253
        },
        {
          "type": "I/SigI",
          "value": 6.110
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.960],
      "number_observations": 50301,
      "number_observations_unique": 12284,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.183
        },
        {
          "type": "R(meas)",
          "value": 0.210
        },
        {
          "type": "I/SigI",
          "value": 7.420
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.030],
      "number_observations": 48152,
      "number_observations_unique": 11823,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.153
        },
        {
          "type": "R(meas)",
          "value": 0.176
        },
        {
          "type": "I/SigI",
          "value": 8.780
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.110],
      "number_observations": 46161,
      "number_observations_unique": 11452,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "R(meas)",
          "value": 0.147
        },
        {
          "type": "I/SigI",
          "value": 10.330
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.190],
      "number_observations": 44112,
      "number_observations_unique": 10963,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "R(meas)",
          "value": 0.133
        },
        {
          "type": "I/SigI",
          "value": 11.420
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.290],
      "number_observations": 41776,
      "number_observations_unique": 10480,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "R(meas)",
          "value": 0.111
        },
        {
          "type": "I/SigI",
          "value": 13.240
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.400],
      "number_observations": 39863,
      "number_observations_unique": 9969,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "I/SigI",
          "value": 14.260
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.530],
      "number_observations": 37795,
      "number_observations_unique": 9488,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 15.630
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.690],
      "number_observations": 35215,
      "number_observations_unique": 8913,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 17.790
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.870],
      "number_observations": 32994,
      "number_observations_unique": 8347,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 19.880
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.100],
      "number_observations": 30035,
      "number_observations_unique": 7663,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 22.850
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.400],
      "number_observations": 27127,
      "number_observations_unique": 6930,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 25.670
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [4.390,3.800],
      "number_observations": 23910,
      "number_observations_unique": 6137,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 27.540
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [5.380,4.390],
      "number_observations": 20476,
      "number_observations_unique": 5237,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 28.590
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [7.600,5.380],
      "number_observations": 16440,
      "number_observations_unique": 4057,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 27.790
        },
        {
          "type": "Completeness",
          "value": 97.200
        }
      ]
    },
    {
      "resolution_limits": [50,7.600],
      "number_observations": 8697,
      "number_observations_unique": 2185,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 30.580
        },
        {
          "type": "Completeness",
          "value": 90.900
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 1.790
High resolution limit [Å] 1.700 7.600 1.740
R(merge) 0.0830 0.0240 0.3730
R(meas) 0.0950 0.0280 0.4280
Completeness [%] 99.3 90.9 99.8
Multiplicity 4.0 - -


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

Resolution [Å] R(merge) R(meas) Completeness [%] Multiplicity
50.000-7.600 0.0240 0.0280 90.9 -
7.600-5.380 0.0320 0.0370 97.2 -
5.380-4.390 0.0350 0.0400 98.8 -
4.390-3.800 0.0380 0.0430 98.7 -
3.800-3.400 0.0430 0.0500 99.1 -
3.400-3.100 0.0490 0.0570 99.2 -
3.100-2.870 0.0590 0.0680 99.5 -
2.870-2.690 0.0670 0.0770 99.6 -
2.690-2.530 0.0790 0.0910 99.6 -
2.530-2.400 0.0890 0.1020 99.4 -
2.400-2.290 0.0970 0.1110 99.4 -
2.290-2.190 0.1150 0.1330 99.2 -
2.190-2.110 0.1280 0.1470 99.5 -
2.110-2.030 0.1530 0.1760 99.4 -
2.030-1.960 0.1830 0.2100 99.4 -
1.960-1.900 0.2200 0.2530 99.4 -
1.900-1.840 0.2630 0.3020 99.6 -
1.840-1.790 0.3260 0.3730 99.7 -
1.790-1.740 0.3730 0.4280 99.8 -
1.740-1.700 0.4590 0.5260 99.7 4.1