Data quality metrics extracted from 5x3s.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": "7a4f3e8977e7a6e21c535a32a2371f07",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 57.564,
    "b": 59.402,
    "c": 72.748,
    "alpha": 90.00,
    "beta": 99.47,
    "gamma": 90.00
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.900],
    "number_observations": 23782,
    "number_observations_unique": 9198,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.152
      },
      {
        "type": "R(meas)",
        "value": 0.182
      },
      {
        "type": "R(pim)",
        "value": 0.097
      },
      {
        "type": "I/SigI",
        "value": 5.600
      },
      {
        "type": "Completeness",
        "value": 84.400
      },
      {
        "type": "Redundancy",
        "value": 2.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.000,2.900],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.272
        },
        {
          "type": "R(meas)",
          "value": 0.355
        },
        {
          "type": "R(pim)",
          "value": 0.225
        },
        {
          "type": "Completeness",
          "value": 67.300
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.617
        }
      ]
    },
    {
      "resolution_limits": [3.120,3.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.242
        },
        {
          "type": "R(meas)",
          "value": 0.313
        },
        {
          "type": "R(pim)",
          "value": 0.196
        },
        {
          "type": "Completeness",
          "value": 74.000
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.830
        }
      ]
    },
    {
      "resolution_limits": [3.270,3.120],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.238
        },
        {
          "type": "R(meas)",
          "value": 0.302
        },
        {
          "type": "R(pim)",
          "value": 0.182
        },
        {
          "type": "Completeness",
          "value": 78.500
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.852
        }
      ]
    },
    {
      "resolution_limits": [3.440,3.270],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.219
        },
        {
          "type": "R(meas)",
          "value": 0.276
        },
        {
          "type": "R(pim)",
          "value": 0.164
        },
        {
          "type": "Completeness",
          "value": 81.400
        },
        {
          "type": "Redundancy",
          "value": 2.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.871
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.440],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.204
        },
        {
          "type": "R(meas)",
          "value": 0.249
        },
        {
          "type": "R(pim)",
          "value": 0.140
        },
        {
          "type": "Completeness",
          "value": 83.900
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.916
        }
      ]
    },
    {
      "resolution_limits": [3.940,3.650],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.183
        },
        {
          "type": "R(meas)",
          "value": 0.221
        },
        {
          "type": "R(pim)",
          "value": 0.121
        },
        {
          "type": "Completeness",
          "value": 89.100
        },
        {
          "type": "Redundancy",
          "value": 2.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.936
        }
      ]
    },
    {
      "resolution_limits": [4.330,3.940],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "R(meas)",
          "value": 0.190
        },
        {
          "type": "R(pim)",
          "value": 0.100
        },
        {
          "type": "Completeness",
          "value": 92.200
        },
        {
          "type": "Redundancy",
          "value": 2.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [4.960,4.330],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "R(meas)",
          "value": 0.167
        },
        {
          "type": "R(pim)",
          "value": 0.088
        },
        {
          "type": "Completeness",
          "value": 92.900
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.965
        }
      ]
    },
    {
      "resolution_limits": [6.240,4.960],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "R(meas)",
          "value": 0.158
        },
        {
          "type": "R(pim)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 92.300
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.240],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "R(meas)",
          "value": 0.133
        },
        {
          "type": "R(pim)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 91.400
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 3.120
High resolution limit [Å] 2.900 6.240 3.000
R(merge) 0.1520 0.1140 0.2420
R(meas) 0.1820 0.1330 0.3130
R(pim) 0.0970 0.0660 0.1960
CC(1/2) - 0.982 0.830
Completeness [%] 84.4 91.4 74.0
Multiplicity 2.6 3.5 1.8


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-6.240 0.1140 0.1330 0.0660 0.982 91.4 3.5
6.240-4.960 0.1340 0.1580 0.0810 0.971 92.3 3.1
4.960-4.330 0.1400 0.1670 0.0880 0.965 92.9 3.1
4.330-3.940 0.1590 0.1900 0.1000 0.968 92.2 2.9
3.940-3.650 0.1830 0.2210 0.1210 0.936 89.1 2.7
3.650-3.440 0.2040 0.2490 0.1400 0.916 83.9 2.3
3.440-3.270 0.2190 0.2760 0.1640 0.871 81.4 2.2
3.270-3.120 0.2380 0.3020 0.1820 0.852 78.5 2.0
3.120-3.000 0.2420 0.3130 0.1960 0.830 74.0 1.8
3.000-2.900 0.2720 0.3550 0.2250 0.617 67.3 1.7