Data quality metrics extracted from 5jwl.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": "679057af779cdb35e08efa5bcceb3ae8",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 86.131,
    "b": 86.131,
    "c": 149.213,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.08000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.400],
    "number_observations": 201011,
    "number_observations_unique": 22314,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.131
      },
      {
        "type": "I/SigI",
        "value": 9.200
      },
      {
        "type": "Completeness",
        "value": 98.200
      },
      {
        "type": "Redundancy",
        "value": 9.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.440,2.400],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.989
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.500
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.440],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.907
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.500
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.490],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.753
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.500
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.530],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.751
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.500
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.590],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.649
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.500
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.640],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.503
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.500
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.700],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.408
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.500
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.770],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.345
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.500
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.850],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.271
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.400
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.930],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.232
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.400
        }
      ]
    },
    {
      "resolution_limits": [3.130,3.020],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.201
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.300
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.130],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.165
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.300
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.260],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.100
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.410],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 9.000
        }
      ]
    },
    {
      "resolution_limits": [3.810,3.580],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 8.800
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.810],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 8.400
        }
      ]
    },
    {
      "resolution_limits": [4.520,4.100],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 7.700
        }
      ]
    },
    {
      "resolution_limits": [5.170,4.520],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "Completeness",
          "value": 93.800
        },
        {
          "type": "Redundancy",
          "value": 7.800
        }
      ]
    },
    {
      "resolution_limits": [6.510,5.170],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 8.600
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.510],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 81.400
        },
        {
          "type": "Redundancy",
          "value": 7.500
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.490
High resolution limit [Å] 2.400 6.510 2.440
R(merge) 0.1310 - 0.9070
Completeness [%] 98.2 81.4 100.0
Multiplicity 9.0 7.5 9.5


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

Resolution [Å] R(merge) Completeness [%] Multiplicity
50.000-6.510 - 81.4 7.5
6.510-5.170 0.0820 97.9 8.6
5.170-4.520 0.0990 93.8 7.8
4.520-4.100 0.1010 95.6 7.7
4.100-3.810 0.1060 99.0 8.4
3.810-3.580 0.1120 99.7 8.8
3.580-3.410 0.1290 99.7 9.0
3.410-3.260 0.1390 100.0 9.1
3.260-3.130 0.1650 100.0 9.3
3.130-3.020 0.2010 100.0 9.3
3.020-2.930 0.2320 100.0 9.4
2.930-2.850 0.2710 100.0 9.4
2.850-2.770 0.3450 100.0 9.5
2.770-2.700 0.4080 100.0 9.5
2.700-2.640 0.5030 100.0 9.5
2.640-2.590 0.6490 100.0 9.5
2.590-2.530 0.7510 100.0 9.5
2.530-2.490 0.7530 100.0 9.5
2.490-2.440 0.9070 100.0 9.5
2.440-2.400 0.9890 100.0 9.5