Data quality metrics extracted from 3pox.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": "fcf7afd009b32c730778379a6261208a",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 79.574,
    "b": 86.017,
    "c": 116.558,
    "alpha": 83.28,
    "beta": 78.46,
    "gamma": 89.89
  },
  "wavelengths": [0.97960],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.998,2.000],
    "number_observations_unique": 196203,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.141
      },
      {
        "type": "I/SigI",
        "value": 5.500
      },
      {
        "type": "Completeness",
        "value": 97.400
      },
      {
        "type": "Redundancy",
        "value": 2.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.110,2.000],
      "number_observations": 60204,
      "number_observations_unique": 28445,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.526
        },
        {
          "type": "R(meas)",
          "value": 0.715
        },
        {
          "type": "R(pim)",
          "value": 0.482
        },
        {
          "type": "I/SigI",
          "value": 1.1
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 2.100
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.110],
      "number_observations": 57607,
      "number_observations_unique": 26928,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.383
        },
        {
          "type": "R(meas)",
          "value": 0.520
        },
        {
          "type": "R(pim)",
          "value": 0.348
        },
        {
          "type": "I/SigI",
          "value": 1.7
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 2.100
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.240],
      "number_observations": 55084,
      "number_observations_unique": 25443,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.323
        },
        {
          "type": "R(meas)",
          "value": 0.436
        },
        {
          "type": "R(pim)",
          "value": 0.291
        },
        {
          "type": "I/SigI",
          "value": 1.4
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.390],
      "number_observations": 51897,
      "number_observations_unique": 23699,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.232
        },
        {
          "type": "R(meas)",
          "value": 0.311
        },
        {
          "type": "R(pim)",
          "value": 0.206
        },
        {
          "type": "I/SigI",
          "value": 2.7
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.580],
      "number_observations": 48383,
      "number_observations_unique": 21882,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.173
        },
        {
          "type": "R(meas)",
          "value": 0.231
        },
        {
          "type": "R(pim)",
          "value": 0.152
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [3.160,2.830],
      "number_observations": 44011,
      "number_observations_unique": 19868,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "R(meas)",
          "value": 0.172
        },
        {
          "type": "R(pim)",
          "value": 0.112
        },
        {
          "type": "I/SigI",
          "value": 3.4
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.160],
      "number_observations": 38796,
      "number_observations_unique": 17503,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "R(meas)",
          "value": 0.139
        },
        {
          "type": "R(pim)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 3.8
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [4.470,3.650],
      "number_observations": 32884,
      "number_observations_unique": 14841,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "R(meas)",
          "value": 0.123
        },
        {
          "type": "R(pim)",
          "value": 0.080
        },
        {
          "type": "I/SigI",
          "value": 3.8
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [6.320,4.470],
      "number_observations": 25309,
      "number_observations_unique": 11485,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.119
        },
        {
          "type": "R(pim)",
          "value": 0.076
        },
        {
          "type": "I/SigI",
          "value": 3.4
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [19.998,6.320],
      "number_observations": 13067,
      "number_observations_unique": 6109,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "R(meas)",
          "value": 0.095
        },
        {
          "type": "R(pim)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 5.0
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 2.100
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 19.998 19.998 2.240
High resolution limit [Å] 2.000 6.320 2.110
R(merge) 0.1410 0.0730 0.3830
R(meas) - 0.0950 0.5200
R(pim) - 0.0600 0.3480
Completeness [%] 97.4 95.8 96.8
Multiplicity 2.2 2.1 2.1


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

Resolution [Å] R(merge) R(meas) R(pim) Completeness [%] Multiplicity
19.998-6.320 0.0730 0.0950 0.0600 95.8 2.1
6.320-4.470 0.0910 0.1190 0.0760 98.5 2.2
4.470-3.650 0.0930 0.1230 0.0800 98.5 2.2
3.650-3.160 0.1050 0.1390 0.0900 98.2 2.2
3.160-2.830 0.1300 0.1720 0.1120 97.9 2.2
2.830-2.580 0.1730 0.2310 0.1520 97.6 2.2
2.580-2.390 0.2320 0.3110 0.2060 97.4 2.2
2.390-2.240 0.3230 0.4360 0.2910 97.0 2.2
2.240-2.110 0.3830 0.5200 0.3480 96.8 2.1
2.110-2.000 0.5260 0.7150 0.4820 96.4 2.1