Data quality metrics extracted from 3h51.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": "57eca28c189996d2b04ad456b70fd174",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 38.832,
    "b": 80.550,
    "c": 51.431,
    "alpha": 90.00,
    "beta": 95.59,
    "gamma": 90.00
  },
  "wavelengths": [0.91837,0.97901],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.488,1.70],
    "number_observations_unique": 33865,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.074
      },
      {
        "type": "I/SigI",
        "value": 6.464
      },
      {
        "type": "Completeness",
        "value": 97.900
      },
      {
        "type": "Redundancy",
        "value": 3.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.74,1.70],
      "number_observations": 7906,
      "number_observations_unique": 2496,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.665
        },
        {
          "type": "I/SigI",
          "value": 1.2
        },
        {
          "type": "Completeness",
          "value": 97.30
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [1.79,1.74],
      "number_observations": 7586,
      "number_observations_unique": 2398,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.525
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 97.40
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [1.84,1.79],
      "number_observations": 7475,
      "number_observations_unique": 2355,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.372
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 96.50
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [1.90,1.84],
      "number_observations": 7228,
      "number_observations_unique": 2285,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.278
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 98.50
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [1.96,1.90],
      "number_observations": 7022,
      "number_observations_unique": 2213,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.231
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 96.90
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [2.03,1.96],
      "number_observations": 6846,
      "number_observations_unique": 2158,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "I/SigI",
          "value": 4.0
        },
        {
          "type": "Completeness",
          "value": 97.40
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [2.11,2.03],
      "number_observations": 6574,
      "number_observations_unique": 2085,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "I/SigI",
          "value": 4.7
        },
        {
          "type": "Completeness",
          "value": 98.60
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [2.19,2.11],
      "number_observations": 6314,
      "number_observations_unique": 1990,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "I/SigI",
          "value": 5.3
        },
        {
          "type": "Completeness",
          "value": 97.60
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [2.29,2.19],
      "number_observations": 6106,
      "number_observations_unique": 1931,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "I/SigI",
          "value": 5.5
        },
        {
          "type": "Completeness",
          "value": 97.40
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [2.40,2.29],
      "number_observations": 5831,
      "number_observations_unique": 1854,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "I/SigI",
          "value": 6.6
        },
        {
          "type": "Completeness",
          "value": 98.80
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [2.53,2.40],
      "number_observations": 5603,
      "number_observations_unique": 1760,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "I/SigI",
          "value": 7.8
        },
        {
          "type": "Completeness",
          "value": 98.60
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.53],
      "number_observations": 5253,
      "number_observations_unique": 1662,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "I/SigI",
          "value": 8.7
        },
        {
          "type": "Completeness",
          "value": 98.30
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [2.87,2.69],
      "number_observations": 4983,
      "number_observations_unique": 1570,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 9.1
        },
        {
          "type": "Completeness",
          "value": 98.30
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [3.10,2.87],
      "number_observations": 4566,
      "number_observations_unique": 1443,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 9.4
        },
        {
          "type": "Completeness",
          "value": 98.60
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [3.40,3.10],
      "number_observations": 4300,
      "number_observations_unique": 1367,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 11.7
        },
        {
          "type": "Completeness",
          "value": 98.80
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [3.80,3.40],
      "number_observations": 3802,
      "number_observations_unique": 1208,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 12.7
        },
        {
          "type": "Completeness",
          "value": 98.70
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [4.39,3.80],
      "number_observations": 3427,
      "number_observations_unique": 1088,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 13.1
        },
        {
          "type": "Completeness",
          "value": 98.20
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [5.38,4.39],
      "number_observations": 2837,
      "number_observations_unique": 910,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 11.9
        },
        {
          "type": "Completeness",
          "value": 99.10
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [7.60,5.38],
      "number_observations": 2199,
      "number_observations_unique": 713,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 10.5
        },
        {
          "type": "Completeness",
          "value": 98.20
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [29.49,7.60],
      "number_observations": 1157,
      "number_observations_unique": 379,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 13.3
        },
        {
          "type": "Completeness",
          "value": 94.40
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 29.488 29.490 1.790
High resolution limit [Å] 1.700 7.600 1.740
R(merge) 0.0740 0.0470 0.5250
Completeness [%] 97.9 94.4 97.4
Multiplicity 3.2 3.1 3.2


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

Resolution [Å] R(merge) Completeness [%] Multiplicity
29.490-7.600 0.0470 94.4 3.1
7.600-5.380 0.0560 98.2 3.1
5.380-4.390 0.0490 99.1 3.1
4.390-3.800 0.0440 98.2 3.1
3.800-3.400 0.0470 98.7 3.1
3.400-3.100 0.0550 98.8 3.1
3.100-2.870 0.0660 98.6 3.2
2.870-2.690 0.0700 98.3 3.2
2.690-2.530 0.0760 98.3 3.2
2.530-2.400 0.0850 98.6 3.2
2.400-2.290 0.0980 98.8 3.1
2.290-2.190 0.1130 97.4 3.2
2.190-2.110 0.1350 97.6 3.2
2.110-2.030 0.1580 98.6 3.2
2.030-1.960 0.1880 97.4 3.2
1.960-1.900 0.2310 96.9 3.2
1.900-1.840 0.2780 98.5 3.2
1.840-1.790 0.3720 96.5 3.2
1.790-1.740 0.5250 97.4 3.2
1.740-1.700 0.6650 97.3 3.2